4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid

C14H13BrF2N2O2 — CID 62875969

IUPAC4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid
SMILESCC(C)(C)c1c(Br)c(C(=O)O)nn1-c1ccc(F)cc1F
InChIInChI=1S/C14H13BrF2N2O2/c1-14(2,3)12-10(15)11(13(20)21)18-19(12)9-5-4-7(16)6-8(9)17/h4-6H,1-3H3,(H,20,21)
InChIKeySSOJIBZVEODEOI-UHFFFAOYSA-N
MW359.17 g/mol
LogP3.91
Rot. Bonds2

About 4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid

4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid (PubChem CID 62875969) has the molecular formula C14H13BrF2N2O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is 4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid
PubChem CID62875969
Molecular FormulaC14H13BrF2N2O2
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Name4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid
SMILESCC(C)(C)c1c(Br)c(C(=O)O)nn1-c1ccc(F)cc1F
InChIInChI=1S/C14H13BrF2N2O2/c1-14(2,3)12-10(15)11(13(20)21)18-19(12)9-5-4-7(16)6-8(9)17/h4-6H,1-3H3,(H,20,21)
InChIKeySSOJIBZVEODEOI-UHFFFAOYSA-N
XLogP3.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid
CID 62875133
5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid
CID 43173558
5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carboxylic acid
CID 43142111
(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 69246902
1-(4-bromo-2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43363464
1-(2,4-difluorophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43133814
1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43555831
3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid
CID 67029774
(1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 69246949
1-(2,4-difluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride
CID 82421548
methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate
CID 53263021
4-chloro-1-(2,4-difluorophenyl)-3-ethylpyrazole-5-carboxylic acid
CID 24729049

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid (CID 62875969) is 4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid is CC(C)(C)c1c(Br)c(C(=O)O)nn1-c1ccc(F)cc1F.
What is the InChIKey of 4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is SSOJIBZVEODEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2O2/c1-14(2,3)12-10(15)11(13(20)21)18-19(12)9-5-4-7(16)6-8(9)17/h4-6H,1-3H3,(H,20,21).
What are the key properties of 4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid?
4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 359.17 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 62875969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).