1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid

C15H18N2O2 — CID 82300416

IUPAC1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCc1ccc(Cn2nc(C(=O)O)cc2C(C)C)cc1
InChIInChI=1S/C15H18N2O2/c1-10(2)14-8-13(15(18)19)16-17(14)9-12-6-4-11(3)5-7-12/h4-8,10H,9H2,1-3H3,(H,18,19)
InChIKeyNQIVNQGRLQHWKY-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.06
Rot. Bonds4

About 1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid

1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 82300416) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID82300416
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCc1ccc(Cn2nc(C(=O)O)cc2C(C)C)cc1
InChIInChI=1S/C15H18N2O2/c1-10(2)14-8-13(15(18)19)16-17(14)9-12-6-4-11(3)5-7-12/h4-8,10H,9H2,1-3H3,(H,18,19)
InChIKeyNQIVNQGRLQHWKY-UHFFFAOYSA-N
XLogP3.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 95482965
1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 22831933
1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid
CID 141465546
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82307972
1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 154636989
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 91871540
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 162444700
1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 84611172
2-methyl-3-(4-methylphenyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 71563419
1-(2-hydroxy-5-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 82361873
1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride
CID 67566503

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid (CID 82300416) is 1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid is Cc1ccc(Cn2nc(C(=O)O)cc2C(C)C)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is NQIVNQGRLQHWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10(2)14-8-13(15(18)19)16-17(14)9-12-6-4-11(3)5-7-12/h4-8,10H,9H2,1-3H3,(H,18,19).
What are the key properties of 1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82300416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).