1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid

C16H12ClN3O2 — CID 82072886

IUPAC1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2cccc(Cl)c2)c(-c2cccnc2)c1C(=O)O
InChIInChI=1S/C16H12ClN3O2/c1-10-14(16(21)22)15(11-4-3-7-18-9-11)20(19-10)13-6-2-5-12(17)8-13/h2-9H,1H3,(H,21,22)
InChIKeyPZJPKZAOIIVROP-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.59
Rot. Bonds3

About 1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid

1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid (PubChem CID 82072886) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid
PubChem CID82072886
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2cccc(Cl)c2)c(-c2cccnc2)c1C(=O)O
InChIInChI=1S/C16H12ClN3O2/c1-10-14(16(21)22)15(11-4-3-7-18-9-11)20(19-10)13-6-2-5-12(17)8-13/h2-9H,1H3,(H,21,22)
InChIKeyPZJPKZAOIIVROP-UHFFFAOYSA-N
XLogP3.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid (CID 82072886) is 1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid is Cc1nn(-c2cccc(Cl)c2)c(-c2cccnc2)c1C(=O)O.
What is the InChIKey of 1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid?
The InChIKey is PZJPKZAOIIVROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c1-10-14(16(21)22)15(11-4-3-7-18-9-11)20(19-10)13-6-2-5-12(17)8-13/h2-9H,1H3,(H,21,22).
What are the key properties of 1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid?
1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82072886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).