1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid

C15H18N2O3 — CID 39095997

IUPAC1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCOc1cccc(-c2nn(C(C)(C)C)cc2C(=O)O)c1
InChIInChI=1S/C15H18N2O3/c1-15(2,3)17-9-12(14(18)19)13(16-17)10-6-5-7-11(8-10)20-4/h5-9H,1-4H3,(H,18,19)
InChIKeyPSEKMWZKRNWHAY-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.01
Rot. Bonds3

About 1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid

1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid (PubChem CID 39095997) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
PubChem CID39095997
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCOc1cccc(-c2nn(C(C)(C)C)cc2C(=O)O)c1
InChIInChI=1S/C15H18N2O3/c1-15(2,3)17-9-12(14(18)19)13(16-17)10-6-5-7-11(8-10)20-4/h5-9H,1-4H3,(H,18,19)
InChIKeyPSEKMWZKRNWHAY-UHFFFAOYSA-N
XLogP3.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 43324410
2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073256
1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 52573416
1-[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperidine-2-carboxamide
CID 154806597
5-chloro-2-(3-methoxyphenyl)benzoic acid
CID 39232676
1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid
CID 43324405
1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 39095972
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
3-[[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287980
1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone
CID 10040200
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
2-hydroxy-5-(3-methoxyphenyl)benzoic acid
CID 4564140

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid (CID 39095997) is 1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid is COc1cccc(-c2nn(C(C)(C)C)cc2C(=O)O)c1.
What is the InChIKey of 1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid?
The InChIKey is PSEKMWZKRNWHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2,3)17-9-12(14(18)19)13(16-17)10-6-5-7-11(8-10)20-4/h5-9H,1-4H3,(H,18,19).
What are the key properties of 1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid?
1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 39095997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).