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CAS 1201657-89-7 tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 1201657-89-7

tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250501 5g Out of stock 15 business days Inquiry
  • Product code: SSC-020971
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1201657-89-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1201657-89-7 / tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate

tert-Butyl 3-(4-bromo-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate | RefChem:892968 | 873-391-6

Standard CAS: 1201657-89-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1201657-89-7
Multi CAS
Yes
Molecular Formula
C12H18BrN3O2
Molecular Weight
316.190000
Exact Mass
315.058240
SMILES
CC(C)(C)OC(=O)N1CCC(C1)N2C=C(C=N2)Br
InChI
InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)15-5-4-10(8-15)16-7-9(13)6-14-16/h6-7,10H,4-5,8H2,1-3H3
InChIKey
JCPSQLNKHVGZJG-UHFFFAOYSA-N
Synonyms
tert-Butyl 3-(4-bromo-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate RefChem:892968 873-391-6 MFCD20482175 tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
71.39
TPSA
47.36

LogP / Solubility

WLOGP
2.83
MLOGP
2.5
XLogP3
1.9
Consensus LogP
2.41
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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