1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid

C16H20N2O2 — CID 98725985

IUPAC1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid
SMILESCC(C)(C)Cc1cc(C(=O)O)n(Cc2ccccc2)n1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)10-13-9-14(15(19)20)18(17-13)11-12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3,(H,19,20)
InChIKeyVHEDMHJCMIPYFV-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.22
Rot. Bonds4

About 1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid

1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid (PubChem CID 98725985) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid
PubChem CID98725985
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid
SMILESCC(C)(C)Cc1cc(C(=O)O)n(Cc2ccccc2)n1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)10-13-9-14(15(19)20)18(17-13)11-12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3,(H,19,20)
InChIKeyVHEDMHJCMIPYFV-UHFFFAOYSA-N
XLogP3.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
5-tert-Butyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 611222
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Xinidamine
CID 68675
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2744515
Ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
CID 2389332

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid (CID 98725985) is 1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid is CC(C)(C)Cc1cc(C(=O)O)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid?
The InChIKey is VHEDMHJCMIPYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2,3)10-13-9-14(15(19)20)18(17-13)11-12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3,(H,19,20).
What are the key properties of 1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid?
1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 98725985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).