1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid

C15H18N2O2 — CID 82089556

IUPAC1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H18N2O2/c1-10-13(14(18)19)9-16-17(10)12-7-5-11(6-8-12)15(2,3)4/h5-9H,1-4H3,(H,18,19)
InChIKeyVXIGBEAWKWRHFN-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.18
Rot. Bonds2

About 1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid

1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid (PubChem CID 82089556) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
PubChem CID82089556
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H18N2O2/c1-10-13(14(18)19)9-16-17(10)12-7-5-11(6-8-12)15(2,3)4/h5-9H,1-4H3,(H,18,19)
InChIKeyVXIGBEAWKWRHFN-UHFFFAOYSA-N
XLogP3.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid
CID 82089868
1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 82361094
1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82086071
5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid
CID 167787588
5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 131963294
2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one
CID 137413295
5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid
CID 167884174
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
N-(5-tert-butyl-2-hydroxyphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 86912856
5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 81254450
1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 119186667
(5-methyl-1-phenylpyrazol-4-yl)-phenylmethanone
CID 10706606

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid (CID 82089556) is 1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid?
The InChIKey is VXIGBEAWKWRHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-13(14(18)19)9-16-17(10)12-7-5-11(6-8-12)15(2,3)4/h5-9H,1-4H3,(H,18,19).
What are the key properties of 1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid?
1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82089556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).