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

C14H15ClN2O2 — CID 95482965

IUPAC1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2/c1-9(2)13-7-12(14(18)19)16-17(13)8-10-3-5-11(15)6-4-10/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyRTHAVBMJYSHBLU-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.41
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 95482965) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID95482965
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2/c1-9(2)13-7-12(14(18)19)16-17(13)8-10-3-5-11(15)6-4-10/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyRTHAVBMJYSHBLU-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 82300416
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-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 84611172
1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid
CID 141254377
1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 71124177
5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid
CID 82589276
2-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63278520
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 162444700
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306829
2-[(4-chlorophenyl)methyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid
CID 119193672

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid (CID 95482965) is 1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid is CC(C)c1cc(C(=O)O)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is RTHAVBMJYSHBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-9(2)13-7-12(14(18)19)16-17(13)8-10-3-5-11(15)6-4-10/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 278.74 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 95482965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).