2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C16H14F5N3O3 — CID 23220106

IUPAC2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1C(=O)n1cccn1
InChIInChI=1S/C16H14F5N3O3/c1-7(2)6-8-9(15(26)27)11(13(17)18)23-12(16(19,20)21)10(8)14(25)24-5-3-4-22-24/h3-5,7,13H,6H2,1-2H3,(H,26,27)
InChIKeyAZGHPECHQPBFIV-UHFFFAOYSA-N
MW391.30 g/mol
LogP3.82
Rot. Bonds5

About 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 23220106) has the molecular formula C16H14F5N3O3 and a molecular weight of 391.30 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID23220106
Molecular FormulaC16H14F5N3O3
Molecular Weight391.30 g/mol
Exact Mass391.10
IUPAC Name2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1C(=O)n1cccn1
InChIInChI=1S/C16H14F5N3O3/c1-7(2)6-8-9(15(26)27)11(13(17)18)23-12(16(19,20)21)10(8)14(25)24-5-3-4-22-24/h3-5,7,13H,6H2,1-2H3,(H,26,27)
InChIKeyAZGHPECHQPBFIV-UHFFFAOYSA-N
XLogP3.82
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91124535
methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15055485
6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
CID 88629709
2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90839335
5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90774402
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90975676
2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91258203
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 54502979
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91331257
2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial
CID 59991749
methyl 5-(2-chloro-2-oxoacetyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174519418

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 23220106) is 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1C(=O)n1cccn1.
What is the InChIKey of 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is AZGHPECHQPBFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N3O3/c1-7(2)6-8-9(15(26)27)11(13(17)18)23-12(16(19,20)21)10(8)14(25)24-5-3-4-22-24/h3-5,7,13H,6H2,1-2H3,(H,26,27).
What are the key properties of 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 391.30 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 23220106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).