4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid

C19H14ClN5O3S — CID 46184353

IUPAC4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCn1cnc(C(=O)Nc2scc(-c3cnn(-c4ccc(Cl)cc4)c3)c2C(=O)O)c1
InChIInChI=1S/C19H14ClN5O3S/c1-24-8-15(21-10-24)17(26)23-18-16(19(27)28)14(9-29-18)11-6-22-25(7-11)13-4-2-12(20)3-5-13/h2-10H,1H3,(H,23,26)(H,27,28)
InChIKeyPGBPPGTYIHXUEY-UHFFFAOYSA-N
MW427.87 g/mol
LogP3.94
Rot. Bonds5

About 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid

4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 46184353) has the molecular formula C19H14ClN5O3S and a molecular weight of 427.87 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID46184353
Molecular FormulaC19H14ClN5O3S
Molecular Weight427.87 g/mol
Exact Mass427.05
IUPAC Name4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCn1cnc(C(=O)Nc2scc(-c3cnn(-c4ccc(Cl)cc4)c3)c2C(=O)O)c1
InChIInChI=1S/C19H14ClN5O3S/c1-24-8-15(21-10-24)17(26)23-18-16(19(27)28)14(9-29-18)11-6-22-25(7-11)13-4-2-12(20)3-5-13/h2-10H,1H3,(H,23,26)(H,27,28)
InChIKeyPGBPPGTYIHXUEY-UHFFFAOYSA-N
XLogP3.94
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid (CID 46184353) is 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid is Cn1cnc(C(=O)Nc2scc(-c3cnn(-c4ccc(Cl)cc4)c3)c2C(=O)O)c1.
What is the InChIKey of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is PGBPPGTYIHXUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3S/c1-24-8-15(21-10-24)17(26)23-18-16(19(27)28)14(9-29-18)11-6-22-25(7-11)13-4-2-12(20)3-5-13/h2-10H,1H3,(H,23,26)(H,27,28).
What are the key properties of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid?
4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 427.87 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 46184353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).