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CAS 168619-00-9 Methyl 3-(1H-pyrazol-3-yl)benzoate molecular structure lightbox
CAS RN: 168619-00-9

Methyl 3-(1H-pyrazol-3-yl)benzoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260528 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS168619-00-9
  • Purity/Analytical Methods: >99.0%
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168619-00-9 / methyl 3-(1H-pyrazol-5-yl)benzoate

Standard CAS: 168619-00-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168619-00-9
Multi CAS
No
Molecular Formula
C11H10N2O2
Molecular Weight
202.210000
Exact Mass
202.074228
SMILES
COC(=O)C1=CC=CC(=C1)C2=CC=NN2
InChI
InChI=1S/C11H10N2O2/c1-15-11(14)9-4-2-3-8(7-9)10-5-6-12-13-10/h2-7H,1H3,(H,12,13)
InChIKey
ISBXXEWIFBAFNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.36
TPSA
54.98

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.7
Consensus LogP
1.73
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

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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