2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid

C21H17Cl2N5O3S — CID 58337790

IUPAC2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1-c1csc(NC(=O)c2cnn(C)c2Cl)c1C(=O)O
InChIInChI=1S/C21H17Cl2N5O3S/c1-10-16(11(2)28(26-10)13-6-4-12(22)5-7-13)15-9-32-20(17(15)21(30)31)25-19(29)14-8-24-27(3)18(14)23/h4-9H,1-3H3,(H,25,29)(H,30,31)
InChIKeyGGOGLRXGDBHVMA-UHFFFAOYSA-N
MW490.37 g/mol
LogP5.21
Rot. Bonds5

About 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid

2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid (PubChem CID 58337790) has the molecular formula C21H17Cl2N5O3S and a molecular weight of 490.37 g/mol. Its IUPAC name is 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid
PubChem CID58337790
Molecular FormulaC21H17Cl2N5O3S
Molecular Weight490.37 g/mol
Exact Mass489.04
IUPAC Name2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1-c1csc(NC(=O)c2cnn(C)c2Cl)c1C(=O)O
InChIInChI=1S/C21H17Cl2N5O3S/c1-10-16(11(2)28(26-10)13-6-4-12(22)5-7-13)15-9-32-20(17(15)21(30)31)25-19(29)14-8-24-27(3)18(14)23/h4-9H,1-3H3,(H,25,29)(H,30,31)
InChIKeyGGOGLRXGDBHVMA-UHFFFAOYSA-N
XLogP5.21
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.37
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid (CID 58337790) is 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid is Cc1nn(-c2ccc(Cl)cc2)c(C)c1-c1csc(NC(=O)c2cnn(C)c2Cl)c1C(=O)O.
What is the InChIKey of 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid?
The InChIKey is GGOGLRXGDBHVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O3S/c1-10-16(11(2)28(26-10)13-6-4-12(22)5-7-13)15-9-32-20(17(15)21(30)31)25-19(29)14-8-24-27(3)18(14)23/h4-9H,1-3H3,(H,25,29)(H,30,31).
What are the key properties of 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid?
2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid has a molecular weight of 490.37 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58337790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).