1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid

C15H11ClN4O2 — CID 24968601

IUPAC1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cccc(Nc3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C15H11ClN4O2/c16-10-4-6-11(7-5-10)17-13-2-1-3-14(18-13)20-9-8-12(19-20)15(21)22/h1-9H,(H,17,18)(H,21,22)
InChIKeyKMFFUKADQPRFLA-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.36
Rot. Bonds4

About 1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid

1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid (PubChem CID 24968601) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid
PubChem CID24968601
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cccc(Nc3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C15H11ClN4O2/c16-10-4-6-11(7-5-10)17-13-2-1-3-14(18-13)20-9-8-12(19-20)15(21)22/h1-9H,(H,17,18)(H,21,22)
InChIKeyKMFFUKADQPRFLA-UHFFFAOYSA-N
XLogP3.36
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid (CID 24968601) is 1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2cccc(Nc3ccc(Cl)cc3)n2)n1.
What is the InChIKey of 1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid?
The InChIKey is KMFFUKADQPRFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c16-10-4-6-11(7-5-10)17-13-2-1-3-14(18-13)20-9-8-12(19-20)15(21)22/h1-9H,(H,17,18)(H,21,22).
What are the key properties of 1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid?
1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid has a molecular weight of 314.73 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloroanilino)-2-pyridinyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 24968601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).