3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid

C16H15ClF3N3O3 — CID 119250293

IUPAC3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)C(=O)O
InChIInChI=1S/C16H15ClF3N3O3/c1-15(2,14(25)26)8-21-13(24)11-7-22-23(12(11)16(18,19)20)10-5-3-9(17)4-6-10/h3-7H,8H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyVWGBWVYVVIKYQR-UHFFFAOYSA-N
MW389.76 g/mol
LogP3.39
Rot. Bonds5

About 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid

3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119250293) has the molecular formula C16H15ClF3N3O3 and a molecular weight of 389.76 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119250293
Molecular FormulaC16H15ClF3N3O3
Molecular Weight389.76 g/mol
Exact Mass389.08
IUPAC Name3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)C(=O)O
InChIInChI=1S/C16H15ClF3N3O3/c1-15(2,14(25)26)8-21-13(24)11-7-22-23(12(11)16(18,19)20)10-5-3-9(17)4-6-10/h3-7H,8H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyVWGBWVYVVIKYQR-UHFFFAOYSA-N
XLogP3.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.76
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
1-(4-chlorophenyl)-N-[2-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55675778
N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31810667
1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46475869
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46666819
1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 87043507
2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119236703
1-(4-chlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 120948679
1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46597950
1-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 50904512
1-(4-chlorophenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55878361

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid (CID 119250293) is 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is VWGBWVYVVIKYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O3/c1-15(2,14(25)26)8-21-13(24)11-7-22-23(12(11)16(18,19)20)10-5-3-9(17)4-6-10/h3-7H,8H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid?
3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 389.76 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119250293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).