1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid

C24H20N2O2 — CID 3816890

IUPAC1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(-c3ccc(C)cc3)c(-c3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C24H20N2O2/c1-16-8-12-18(13-9-16)22-21(24(27)28)23(19-6-4-3-5-7-19)26(25-22)20-14-10-17(2)11-15-20/h3-15H,1-2H3,(H,27,28)
InChIKeyNJLDUOJSGVWYNE-UHFFFAOYSA-N
MW368.44 g/mol
LogP5.52
Rot. Bonds4

About 1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid

1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid (PubChem CID 3816890) has the molecular formula C24H20N2O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
PubChem CID3816890
Molecular FormulaC24H20N2O2
Molecular Weight368.44 g/mol
Exact Mass368.15
IUPAC Name1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(-c3ccc(C)cc3)c(-c3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C24H20N2O2/c1-16-8-12-18(13-9-16)22-21(24(27)28)23(19-6-4-3-5-7-19)26(25-22)20-14-10-17(2)11-15-20/h3-15H,1-2H3,(H,27,28)
InChIKeyNJLDUOJSGVWYNE-UHFFFAOYSA-N
XLogP5.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid (CID 3816890) is 1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid is Cc1ccc(-c2nn(-c3ccc(C)cc3)c(-c3ccccc3)c2C(=O)O)cc1.
What is the InChIKey of 1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid?
The InChIKey is NJLDUOJSGVWYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2/c1-16-8-12-18(13-9-16)22-21(24(27)28)23(19-6-4-3-5-7-19)26(25-22)20-14-10-17(2)11-15-20/h3-15H,1-2H3,(H,27,28).
What are the key properties of 1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid?
1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid has a molecular weight of 368.44 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3816890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).