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CAS 119169-63-0 4-CHLORO-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 119169-63-0

4-CHLORO-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250920 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS119169-63-0
  • Purity/Analytical Methods: >99.0%
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119169-63-0 / ethyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate

Ethyl 4-chloro-1,3-dimethyl-1H-pyrazole-5-carboxylate | DTXSID10560625 | RefChem:343877

Standard CAS: 119169-63-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119169-63-0
Multi CAS
No
Molecular Formula
C8H11ClN2O2
Molecular Weight
202.640000
Exact Mass
202.050905
SMILES
CCOC(=O)C1=C(C(=NN1C)C)Cl
InChI
InChI=1S/C8H11ClN2O2/c1-4-13-8(12)7-6(9)5(2)10-11(7)3/h4H2,1-3H3
InChIKey
SQOGOQOITFUZNT-UHFFFAOYSA-N
Synonyms
Ethyl 4-chloro-1,3-dimethyl-1H-pyrazole-5-carboxylate DTXSID10560625 RefChem:343877 DTXCID40511403 4-Chloro-1,3-dimethyl-1H-pyrazole-5-carboxylic acid ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
48.91
TPSA
44.12

LogP / Solubility

WLOGP
1.56
MLOGP
1.37
XLogP3
1.8
Consensus LogP
1.58
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.85

Drug-likeness / Medicinal Chemistry

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

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