1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

C19H12ClF6N3O — CID 57458230

IUPAC1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C19H12ClF6N3O/c20-13-6-1-2-7-14(13)29-15(9-16(28-29)19(24,25)26)17(30)27-10-11-4-3-5-12(8-11)18(21,22)23/h1-9H,10H2,(H,27,30)
InChIKeyVJIMTLAMBWJRFO-UHFFFAOYSA-N
MW447.77 g/mol
LogP5.49
Rot. Bonds4

About 1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 57458230) has the molecular formula C19H12ClF6N3O and a molecular weight of 447.77 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID57458230
Molecular FormulaC19H12ClF6N3O
Molecular Weight447.77 g/mol
Exact Mass447.06
IUPAC Name1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C19H12ClF6N3O/c20-13-6-1-2-7-14(13)29-15(9-16(28-29)19(24,25)26)17(30)27-10-11-4-3-5-12(8-11)18(21,22)23/h1-9H,10H2,(H,27,30)
InChIKeyVJIMTLAMBWJRFO-UHFFFAOYSA-N
XLogP5.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.77
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 71094273
N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458229
1-(2-chlorophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 67338684
1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162584761
1-(2-chlorophenyl)-N-(1-naphthalen-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 76546077
benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate
CID 59240254
1-(2-chlorophenyl)-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458231
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3-methoxyphenyl)methyl]acetamide
CID 57458282
1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 71094322
ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 59240163
1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 42662978
1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 42754871

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (CID 57458230) is 1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is VJIMTLAMBWJRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF6N3O/c20-13-6-1-2-7-14(13)29-15(9-16(28-29)19(24,25)26)17(30)27-10-11-4-3-5-12(8-11)18(21,22)23/h1-9H,10H2,(H,27,30).
What are the key properties of 1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 447.77 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 57458230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).