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CAS 1373247-81-4 4-Iodo-1,5-dimethyl-1H-pyrazole-3-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 1373247-81-4

4-Iodo-1,5-dimethyl-1H-pyrazole-3-carboxylic acid ethyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250626 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1373247-81-4
  • Purity/Analytical Methods: >99.0%
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1373247-81-4 / ethyl 4-iodo-1,5-dimethylpyrazole-3-carboxylate

Standard CAS: 1373247-81-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1373247-81-4
Multi CAS
No
Molecular Formula
C8H11IN2O2
Molecular Weight
294.090000
Exact Mass
293.986530
SMILES
CCOC(=O)C1=NN(C(=C1I)C)C
InChI
InChI=1S/C8H11IN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h4H2,1-3H3
InChIKey
HOLCGRANJIWLJO-UHFFFAOYSA-N

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
56.62
TPSA
44.12

LogP / Solubility

WLOGP
1.51
MLOGP
1.34
XLogP3
1.8
Consensus LogP
1.55
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
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)
-3.44

Drug-likeness / Medicinal Chemistry

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

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