3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid

C19H18N2O2 — CID 91871540

IUPAC3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
SMILESCc1ccc(Cn2nc(-c3ccc(C)cc3)cc2C(=O)O)cc1
InChIInChI=1S/C19H18N2O2/c1-13-3-7-15(8-4-13)12-21-18(19(22)23)11-17(20-21)16-9-5-14(2)6-10-16/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyLISJJCHZDOLKSA-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.91
Rot. Bonds4

About 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid

3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 91871540) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
PubChem CID91871540
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
SMILESCc1ccc(Cn2nc(-c3ccc(C)cc3)cc2C(=O)O)cc1
InChIInChI=1S/C19H18N2O2/c1-13-3-7-15(8-4-13)12-21-18(19(22)23)11-17(20-21)16-9-5-14(2)6-10-16/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyLISJJCHZDOLKSA-UHFFFAOYSA-N
XLogP3.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid (CID 91871540) is 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid is Cc1ccc(Cn2nc(-c3ccc(C)cc3)cc2C(=O)O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is LISJJCHZDOLKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-13-3-7-15(8-4-13)12-21-18(19(22)23)11-17(20-21)16-9-5-14(2)6-10-16/h3-11H,12H2,1-2H3,(H,22,23).
What are the key properties of 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid?
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 91871540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).