1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid

C17H22N2O2 — CID 162648005

IUPAC1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid
SMILESCC(C)(C)CCc1cc(C(=O)O)n(Cc2ccccc2)n1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)10-9-14-11-15(16(20)21)19(18-14)12-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3,(H,20,21)
InChIKeyCLLHDBRKBKLDHJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.61
Rot. Bonds5

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

1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid (PubChem CID 162648005) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid
PubChem CID162648005
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid
SMILESCC(C)(C)CCc1cc(C(=O)O)n(Cc2ccccc2)n1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)10-9-14-11-15(16(20)21)19(18-14)12-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3,(H,20,21)
InChIKeyCLLHDBRKBKLDHJ-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid (CID 162648005) is 1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid is CC(C)(C)CCc1cc(C(=O)O)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid?
The InChIKey is CLLHDBRKBKLDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)10-9-14-11-15(16(20)21)19(18-14)12-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3,(H,20,21).
What are the key properties of 1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid?
1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 162648005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).