3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid

C16H20N2O2 — CID 82488597

IUPAC3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid
SMILESCc1cc(C(C)(C)C)ccc1-c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C16H20N2O2/c1-10-8-11(16(2,3)4)6-7-12(10)13-9-14(15(19)20)18(5)17-13/h6-9H,1-5H3,(H,19,20)
InChIKeyGGYHNPCTMBYVML-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.39
Rot. Bonds2

About 3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid

3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 82488597) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid
PubChem CID82488597
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid
SMILESCc1cc(C(C)(C)C)ccc1-c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C16H20N2O2/c1-10-8-11(16(2,3)4)6-7-12(10)13-9-14(15(19)20)18(5)17-13/h6-9H,1-5H3,(H,19,20)
InChIKeyGGYHNPCTMBYVML-UHFFFAOYSA-N
XLogP3.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 13370512
1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 13370519
1-methyl-3-(5-methyl-1H-indol-3-yl)pyrazole-5-carboxylic acid
CID 136985979
6-tert-butyl-2-(2,4-dimethylphenyl)quinoline-4-carboxylic acid
CID 3921537
3-(5-chlorothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid
CID 82293487
3-(5-fluoro-1H-indol-3-yl)-1-methylpyrazole-5-carboxylic acid
CID 136985983
3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid
CID 82307650
5-(4-tert-butyl-2-methylphenyl)-1,2,4-triazin-3-amine
CID 82477837
3-(4-tert-butylphenyl)-1-methyl-N-[(1R)-1-phenylethyl]pyrazole-5-carboxamide
CID 93014229
3-(4-tert-butyl-2-methylphenyl)-1,2-oxazol-5-amine
CID 82474477
4-(2-aminopropan-2-yl)-6-(2,4-dimethylphenyl)-2-methylpyridazin-3-one
CID 82443911
1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethanone
CID 115093201

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid (CID 82488597) is 3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid is Cc1cc(C(C)(C)C)ccc1-c1cc(C(=O)O)n(C)n1.
What is the InChIKey of 3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is GGYHNPCTMBYVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10-8-11(16(2,3)4)6-7-12(10)13-9-14(15(19)20)18(5)17-13/h6-9H,1-5H3,(H,19,20).
What are the key properties of 3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid?
3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 82488597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).