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CAS 1047630-61-4 2-Thiophenecarboxylic acid, 5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)- molecular structure lightbox
CAS RN: 1047630-61-4

2-Thiophenecarboxylic acid, 5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251223 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1047630-61-4
  • Purity/Analytical Methods: >99.0%
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1047630-61-4 / 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxylic acid

5-Chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxylic acid | 2-Thiophenecarboxylic acid, 5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)- | MFCD28385904

Standard CAS: 1047630-61-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1047630-61-4
Multi CAS
No
Molecular Formula
C9H6Cl2N2O2S
Molecular Weight
277.130000
Exact Mass
275.952704
SMILES
CN1C(=C(C=N1)Cl)C2=C(SC(=C2)C(=O)O)Cl
InChI
InChI=1S/C9H6Cl2N2O2S/c1-13-7(5(10)3-12-13)4-2-6(9(14)15)16-8(4)11/h2-3H,1H3,(H,14,15)
InChIKey
KSDVSQFPKDKYHR-UHFFFAOYSA-N
Synonyms
5-Chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxylic acid 2-Thiophenecarboxylic acid, 5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)- MFCD28385904 5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxylic acid 5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxylic Acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.5
TPSA
55.12

LogP / Solubility

WLOGP
3.15
MLOGP
2.78
XLogP3
3
Consensus LogP
2.98
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

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

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