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CAS 112779-13-2 ethyl 1-tert-butyl-5-chloro-1H-pyrazole-4-carboxylate molecular structure lightbox
CAS RN: 112779-13-2

ethyl 1-tert-butyl-5-chloro-1H-pyrazole-4-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250419 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS112779-13-2
  • Purity/Analytical Methods: >99.0%
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112779-13-2 / ethyl 1-tert-butyl-5-chloropyrazole-4-carboxylate

Ethyl 1-(tert-butyl)-5-chloro-1H-pyrazole-4-carboxylate | ethyl 1-tert-butyl-5-chloro-1H-pyrazole-4-carboxylate | ethyl 1-tert-butyl-5-chloropyrazole-4-carboxylate

Standard CAS: 112779-13-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112779-13-2
Multi CAS
No
Molecular Formula
C10H15ClN2O2
Molecular Weight
230.690000
Exact Mass
230.082205
SMILES
CCOC(=O)C1=C(N(N=C1)C(C)(C)C)Cl
InChI
InChI=1S/C10H15ClN2O2/c1-5-15-9(14)7-6-12-13(8(7)11)10(2,3)4/h6H,5H2,1-4H3
InChIKey
UGWXIBZPXNDLSS-UHFFFAOYSA-N
Synonyms
Ethyl 1-(tert-butyl)-5-chloro-1H-pyrazole-4-carboxylate ethyl 1-tert-butyl-5-chloro-1H-pyrazole-4-carboxylate ethyl 1-tert-butyl-5-chloropyrazole-4-carboxylate MFCD17206148 1-TERT-BUTYL-5-CHLORO-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
58.19
TPSA
44.12

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.3
Consensus LogP
2.32
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-2.37

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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