5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide

C22H23ClF3N3O — CID 24863874

IUPAC5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCCCCC1=NN(C(=O)NCc2ccccc2C(F)(F)F)CC1c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClF3N3O/c1-2-3-8-20-18(15-9-11-17(23)12-10-15)14-29(28-20)21(30)27-13-16-6-4-5-7-19(16)22(24,25)26/h4-7,9-12,18H,2-3,8,13-14H2,1H3,(H,27,30)
InChIKeyLFGOLZMUHIGIQB-UHFFFAOYSA-N
MW437.89 g/mol
LogP6.21
Rot. Bonds6

About 5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide

5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 24863874) has the molecular formula C22H23ClF3N3O and a molecular weight of 437.89 g/mol. Its IUPAC name is 5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID24863874
Molecular FormulaC22H23ClF3N3O
Molecular Weight437.89 g/mol
Exact Mass437.15
IUPAC Name5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCCCCC1=NN(C(=O)NCc2ccccc2C(F)(F)F)CC1c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClF3N3O/c1-2-3-8-20-18(15-9-11-17(23)12-10-15)14-29(28-20)21(30)27-13-16-6-4-5-7-19(16)22(24,25)26/h4-7,9-12,18H,2-3,8,13-14H2,1H3,(H,27,30)
InChIKeyLFGOLZMUHIGIQB-UHFFFAOYSA-N
XLogP6.21
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,2-diphenylpropyl)-5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 24863614
5-butyl-4-(2-fluorophenyl)-N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydropyrazole-2-carboxamide
CID 24862715
N-[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 71189214
2-(ethylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 55129029
N-ethyl-2-[[2-(trifluoromethyl)phenyl]methylamino]acetamide
CID 43398909
2-amino-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 62880973
methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate
CID 103868443
2-chloro-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 57455734
4-[2-(dimethylamino)-2-oxoethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 119059167
N-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide
CID 170655915
(3S)-N-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxamide
CID 95714573
4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 39854418

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide (CID 24863874) is 5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide is CCCCC1=NN(C(=O)NCc2ccccc2C(F)(F)F)CC1c1ccc(Cl)cc1.
What is the InChIKey of 5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is LFGOLZMUHIGIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O/c1-2-3-8-20-18(15-9-11-17(23)12-10-15)14-29(28-20)21(30)27-13-16-6-4-5-7-19(16)22(24,25)26/h4-7,9-12,18H,2-3,8,13-14H2,1H3,(H,27,30).
What are the key properties of 5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide?
5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 437.89 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 24863874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).