3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid

C13H17ClF3N3O3 — CID 166254825

IUPAC3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)NC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C13H17ClF3N3O3/c1-6(2)5-20-11(14)10(7(3)19-20)12(23)18-8(4-9(21)22)13(15,16)17/h6,8H,4-5H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyFOYULDJWGBALGK-UHFFFAOYSA-N
MW355.74 g/mol
LogP2.64
Rot. Bonds6

About 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid

3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid (PubChem CID 166254825) has the molecular formula C13H17ClF3N3O3 and a molecular weight of 355.74 g/mol. Its IUPAC name is 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid
PubChem CID166254825
Molecular FormulaC13H17ClF3N3O3
Molecular Weight355.74 g/mol
Exact Mass355.09
IUPAC Name3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)NC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C13H17ClF3N3O3/c1-6(2)5-20-11(14)10(7(3)19-20)12(23)18-8(4-9(21)22)13(15,16)17/h6,8H,4-5H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyFOYULDJWGBALGK-UHFFFAOYSA-N
XLogP2.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.74
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid with MolForge

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Related Compounds

5-chloro-N-cyclohexyl-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 17559327
5-chloro-N-cyclopentyl-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 24687575
N-allyl-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 4329181
2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}acetic acid
CID 3777032
5-chloro-N-cyclopropyl-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 9115827
N-butan-2-yl-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 16265645
5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 47137888
(2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 91659593
(2S)-3-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid
CID 97796366
4-[[5-Chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]butanoic acid
CID 179070578
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904288
5-Chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 43145876

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid (CID 166254825) is 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid is Cc1nn(CC(C)C)c(Cl)c1C(=O)NC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is FOYULDJWGBALGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O3/c1-6(2)5-20-11(14)10(7(3)19-20)12(23)18-8(4-9(21)22)13(15,16)17/h6,8H,4-5H2,1-3H3,(H,18,23)(H,21,22).
What are the key properties of 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid?
3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 355.74 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 166254825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).