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CAS 400877-55-6 1H-Pyrazole-5-carboxylicacid,4-chloro-1-methyl-,ethylester(9CI) molecular structure lightbox
CAS RN: 400877-55-6

1H-Pyrazole-5-carboxylicacid,4-chloro-1-methyl-,ethylester(9CI)

  • Product code: SSC-148041
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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: ≥97%
  • 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 400877-55-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

400877-55-6 / ethyl 4-chloro-1-methylpyrazole-5-carboxylate

Standard CAS: 400877-55-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
400877-55-6
Multi CAS
No
Molecular Formula
C7H9CLN2O2
Molecular Weight
188.610000
Exact Mass
188.035255
InChI
InChI=1S/C7H9ClN2O2/c1-3-12-7(11)6-5(8)4-9-10(6)2/h4H,3H2,1-2H3
InChIKey
STSMINZMBPQJJC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.17
TPSA
44.12

LogP / Solubility

WLOGP
1.25
MLOGP
1.1
XLogP3
1.4
Consensus LogP
1.25
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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