3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid

C15H17FN2O2 — CID 2773447

IUPAC3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN2O2/c1-15(2,3)13-8-12(14(19)20)18(17-13)9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyDFFYYFSXOTVZPQ-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.07
Rot. Bonds3

About 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid

3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 2773447) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid
PubChem CID2773447
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN2O2/c1-15(2,3)13-8-12(14(19)20)18(17-13)9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyDFFYYFSXOTVZPQ-UHFFFAOYSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
5-tert-Butyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 611222
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2744515
Ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
CID 2389332
3-Tert-butyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-5-carboxylic acid
CID 162671900
1-[(2,4-Dichlorophenyl)methyl]-3-(1,1-dimethylethyl)-1H-pyrazole-5-carboxylic acid
CID 2735666
3-tert-Butyl-1-phenyl-1H-pyrazole-5-carboxylic acid
CID 611223
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid (CID 2773447) is 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid is CC(C)(C)c1cc(C(=O)O)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is DFFYYFSXOTVZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-15(2,3)13-8-12(14(19)20)18(17-13)9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid?
3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 2773447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).