1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C17H18ClF3N4O2 — CID 33123277

IUPAC1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C17H18ClF3N4O2/c1-10(2)15(26)22-6-7-23-16(27)13-9-24-25(14(13)17(19,20)21)12-5-3-4-11(18)8-12/h3-5,8-10H,6-7H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyMTJTYTWZDSHJMS-UHFFFAOYSA-N
MW402.80 g/mol
LogP3.05
Rot. Bonds6

About 1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 33123277) has the molecular formula C17H18ClF3N4O2 and a molecular weight of 402.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID33123277
Molecular FormulaC17H18ClF3N4O2
Molecular Weight402.80 g/mol
Exact Mass402.11
IUPAC Name1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C17H18ClF3N4O2/c1-10(2)15(26)22-6-7-23-16(27)13-9-24-25(14(13)17(19,20)21)12-5-3-4-11(18)8-12/h3-5,8-10H,6-7H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyMTJTYTWZDSHJMS-UHFFFAOYSA-N
XLogP3.05
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32535150
1-(3-chlorophenyl)-N-[2-(3-chlorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46642923
1-(3-chlorophenyl)-N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52817908
methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 33248556
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 47837666
1-(3-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33207160
1-(3-chlorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46419340
1-(3-chlorophenyl)-N,N-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 42817677
1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33103491
1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 33331621
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55747639
tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 52778135

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 33123277) is 1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)C(=O)NCCNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MTJTYTWZDSHJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2/c1-10(2)15(26)22-6-7-23-16(27)13-9-24-25(14(13)17(19,20)21)12-5-3-4-11(18)8-12/h3-5,8-10H,6-7H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 402.80 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 33123277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).