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CAS 948552-01-0 ethyl 5-chloro-1H-pyrazole-4-carboxylate molecular structure lightbox
CAS RN: 948552-01-0

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

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250625 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS948552-01-0
  • Purity/Analytical Methods: >99.0%
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948552-01-0 / ethyl 5-chloro-1H-pyrazole-4-carboxylate

Standard CAS: 948552-01-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
948552-01-0
Multi CAS
No
Molecular Formula
C6H7CLN2O2
Molecular Weight
174.580000
Exact Mass
174.019605
InChI
InChI=1S/C6H7ClN2O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H,8,9)
InChIKey
WNRMFDPBDDKWFD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.55
TPSA
54.98

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
1.4
Consensus LogP
1.24
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-2.9

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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