2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid

C16H16F3N3O3 — CID 119236703

IUPAC2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
SMILESCc1ccc(-n2ncc(C(=O)NCC(C)C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O3/c1-9-3-5-11(6-4-9)22-13(16(17,18)19)12(8-21-22)14(23)20-7-10(2)15(24)25/h3-6,8,10H,7H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyHZRVMJXFYOJBRM-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.65
Rot. Bonds5

About 2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid

2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 119236703) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
PubChem CID119236703
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
SMILESCc1ccc(-n2ncc(C(=O)NCC(C)C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O3/c1-9-3-5-11(6-4-9)22-13(16(17,18)19)12(8-21-22)14(23)20-7-10(2)15(24)25/h3-6,8,10H,7H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyHZRVMJXFYOJBRM-UHFFFAOYSA-N
XLogP2.65
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylpentyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 43060647
N-[3-(methylamino)propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119433288
N-(4-methoxybutan-2-yl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 71685118
N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119508538
1-(4-chlorophenyl)-N-[2-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55675778
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
N-[1-(2,6-difluorophenyl)propan-2-yl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55859853
3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250293
1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 30767998
N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55613253
1-(4-chlorophenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55878361
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 43051833

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid (CID 119236703) is 2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid is Cc1ccc(-n2ncc(C(=O)NCC(C)C(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid?
The InChIKey is HZRVMJXFYOJBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-9-3-5-11(6-4-9)22-13(16(17,18)19)12(8-21-22)14(23)20-7-10(2)15(24)25/h3-6,8,10H,7H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid?
2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 355.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119236703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).