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

C15H17FN2O3 — CID 43324410

IUPAC1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2nn(C(C)(C)C)cc2C(=O)O)cc1F
InChIInChI=1S/C15H17FN2O3/c1-15(2,3)18-8-10(14(19)20)13(17-18)9-5-6-12(21-4)11(16)7-9/h5-8H,1-4H3,(H,19,20)
InChIKeyZZVPSUULTDPKHY-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.15
Rot. Bonds3

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

1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid (PubChem CID 43324410) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid
PubChem CID43324410
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2nn(C(C)(C)C)cc2C(=O)O)cc1F
InChIInChI=1S/C15H17FN2O3/c1-15(2,3)18-8-10(14(19)20)13(17-18)9-5-6-12(21-4)11(16)7-9/h5-8H,1-4H3,(H,19,20)
InChIKeyZZVPSUULTDPKHY-UHFFFAOYSA-N
XLogP3.15
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 39095997
1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid
CID 43141357
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
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
4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 116858402
3-chloro-4-(3-fluoro-4-methoxyphenyl)benzoic acid
CID 81308426
3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 43328623
5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82087076
2-(3-fluoro-4-methoxyphenyl)pyridine-4-carboxylic acid
CID 53223378
2-(3-fluoro-4-methoxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 3492969
4-(3-fluoro-4-methoxyphenyl)-1,5-dimethylpyrazole-3-carboxylic acid
CID 82486252

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid (CID 43324410) is 1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid is COc1ccc(-c2nn(C(C)(C)C)cc2C(=O)O)cc1F.
What is the InChIKey of 1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid?
The InChIKey is ZZVPSUULTDPKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-15(2,3)18-8-10(14(19)20)13(17-18)9-5-6-12(21-4)11(16)7-9/h5-8H,1-4H3,(H,19,20).
What are the key properties of 1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid?
1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid has a molecular weight of 292.31 g/mol, XLogP of 3.15, 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-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43324410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).