1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid

C16H18N2O2 — CID 82361629

IUPAC1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
SMILESCC(C)=Cc1c(C(=O)O)cnn1-c1cc(C)cc(C)c1
InChIInChI=1S/C16H18N2O2/c1-10(2)5-15-14(16(19)20)9-17-18(15)13-7-11(3)6-12(4)8-13/h5-9H,1-4H3,(H,19,20)
InChIKeyDXCZFNFSFKVAAE-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.61
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid

1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid (PubChem CID 82361629) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
PubChem CID82361629
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
SMILESCC(C)=Cc1c(C(=O)O)cnn1-c1cc(C)cc(C)c1
InChIInChI=1S/C16H18N2O2/c1-10(2)5-15-14(16(19)20)9-17-18(15)13-7-11(3)6-12(4)8-13/h5-9H,1-4H3,(H,19,20)
InChIKeyDXCZFNFSFKVAAE-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-carboxyphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361635
1-(4-fluorophenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361611
1-(3-hydroxyphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361608
1-(4-methoxyphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361607
1-(4-hydroxy-2-methylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361615
5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82361642
5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid
CID 79018726
methyl 5-carbamoyl-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate
CID 14421311
1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 28606324
1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid
CID 46261236
5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
CID 82361302
1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 82361094

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid (CID 82361629) is 1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid is CC(C)=Cc1c(C(=O)O)cnn1-c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid?
The InChIKey is DXCZFNFSFKVAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10(2)5-15-14(16(19)20)9-17-18(15)13-7-11(3)6-12(4)8-13/h5-9H,1-4H3,(H,19,20).
What are the key properties of 1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid?
1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82361629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).