N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide

C22H21F3N4O2 — CID 163723911

IUPACN-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2c(C(F)(F)F)c(C)nn2C)cc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H21F3N4O2/c1-13-9-10-16(11-17(13)20(30)26-12-15-7-5-4-6-8-15)27-21(31)19-18(22(23,24)25)14(2)28-29(19)3/h4-11H,12H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyKTYSWKOAYBLPNK-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.24
Rot. Bonds5

About N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide

N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 163723911) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID163723911
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2c(C(F)(F)F)c(C)nn2C)cc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H21F3N4O2/c1-13-9-10-16(11-17(13)20(30)26-12-15-7-5-4-6-8-15)27-21(31)19-18(22(23,24)25)14(2)28-29(19)3/h4-11H,12H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyKTYSWKOAYBLPNK-UHFFFAOYSA-N
XLogP4.24
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(pyrimidin-2-ylmethylcarbamoyl)phenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 46219905
N-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 174230212
5-chloro-2-[[1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 91025053
3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 91644944
N-benzyl-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 130158705
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
N-benzyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)benzamide
CID 42753386
1,3-dimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16606126
5-acetamido-N-benzyl-2-methoxybenzamide
CID 110764462
N-benzyl-2-methyl-5-(2-methyl-1-oxoisoquinolin-4-yl)benzamide
CID 118028235
2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid
CID 58542555
1-methyl-3-(6-methyl-1,3-benzothiazol-7-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
CID 171093549

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 163723911) is N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide is Cc1ccc(NC(=O)c2c(C(F)(F)F)c(C)nn2C)cc1C(=O)NCc1ccccc1.
What is the InChIKey of N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KTYSWKOAYBLPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-13-9-10-16(11-17(13)20(30)26-12-15-7-5-4-6-8-15)27-21(31)19-18(22(23,24)25)14(2)28-29(19)3/h4-11H,12H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 163723911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).