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CAS 116856-18-9 5-Formamido-1-[2-(formyloxy)ethyl]pyrazole molecular structure lightbox
CAS RN: 116856-18-9

5-Formamido-1-[2-(formyloxy)ethyl]pyrazole

  • Product code: SSC-016735
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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: 5g
  • 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 116856-18-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

116856-18-9 / 2-(5-formamidopyrazol-1-yl)ethyl formate

2-(5-Formamido-1H-pyrazol-1-yl)ethyl formate | DTXSID00566712 | RefChem:252925

Standard CAS: 116856-18-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116856-18-9
Multi CAS
No
Molecular Formula
C7H9N3O3
Molecular Weight
183.160000
Exact Mass
183.064391
SMILES
C1=C(N(N=C1)CCOC=O)NC=O
InChI
InChI=1S/C7H9N3O3/c11-5-8-7-1-2-9-10(7)3-4-13-6-12/h1-2,5-6H,3-4H2,(H,8,11)
InChIKey
ADNBFDFIEWMUBJ-UHFFFAOYSA-N
Synonyms
2-(5-Formamido-1H-pyrazol-1-yl)ethyl formate DTXSID00566712 RefChem:252925 DTXCID00517486 5-Formamide-1-(2-formyloxyethl)pyrazole

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
43.93
TPSA
73.22

LogP / Solubility

WLOGP
-0.38
MLOGP
-0.33
XLogP3
-0.4
Consensus LogP
-0.37
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-0.79
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.26
Class (SILICOS-IT)
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)
-4.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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