1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H16ClF6N3O2 — CID 33103491

IUPAC1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C21H16ClF6N3O2/c22-15-2-1-3-16(8-15)31-18(21(26,27)28)17(10-30-31)19(32)29-9-13-4-6-14(7-5-13)11-33-12-20(23,24)25/h1-8,10H,9,11-12H2,(H,29,32)
InChIKeyLKFKJZCCUNPBTE-UHFFFAOYSA-N
MW491.82 g/mol
LogP5.55
Rot. Bonds7

About 1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 33103491) has the molecular formula C21H16ClF6N3O2 and a molecular weight of 491.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID33103491
Molecular FormulaC21H16ClF6N3O2
Molecular Weight491.82 g/mol
Exact Mass491.08
IUPAC Name1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C21H16ClF6N3O2/c22-15-2-1-3-16(8-15)31-18(21(26,27)28)17(10-30-31)19(32)29-9-13-4-6-14(7-5-13)11-33-12-20(23,24)25/h1-8,10H,9,11-12H2,(H,29,32)
InChIKeyLKFKJZCCUNPBTE-UHFFFAOYSA-N
XLogP5.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.82
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 30767998
1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46597950
1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 33331621
1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32937999
1-(3-chlorophenyl)-N-[2-(3-chlorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46642923
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 33248556
1-(3-chlorophenyl)-N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52817908
1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33123277
1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine
CID 159026578
1-(3-chlorophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32535150

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 33103491) is 1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCc1ccc(COCC(F)(F)F)cc1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LKFKJZCCUNPBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF6N3O2/c22-15-2-1-3-16(8-15)31-18(21(26,27)28)17(10-30-31)19(32)29-9-13-4-6-14(7-5-13)11-33-12-20(23,24)25/h1-8,10H,9,11-12H2,(H,29,32).
What are the key properties of 1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 491.82 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 33103491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).