N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C22H20F6N4O — CID 55715045

IUPACN-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCC(CNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)N(C)c1ccccc1
InChIInChI=1S/C22H20F6N4O/c1-14(31(2)16-8-4-3-5-9-16)12-29-20(33)18-13-30-32(19(18)22(26,27)28)17-10-6-7-15(11-17)21(23,24)25/h3-11,13-14H,12H2,1-2H3,(H,29,33)
InChIKeyCZMCEAZGPUWILT-UHFFFAOYSA-N
MW470.42 g/mol
LogP5.16
Rot. Bonds6

About N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 55715045) has the molecular formula C22H20F6N4O and a molecular weight of 470.42 g/mol. Its IUPAC name is N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID55715045
Molecular FormulaC22H20F6N4O
Molecular Weight470.42 g/mol
Exact Mass470.15
IUPAC NameN-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCC(CNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)N(C)c1ccccc1
InChIInChI=1S/C22H20F6N4O/c1-14(31(2)16-8-4-3-5-9-16)12-29-20(33)18-13-30-32(19(18)22(26,27)28)17-10-6-7-15(11-17)21(23,24)25/h3-11,13-14H,12H2,1-2H3,(H,29,33)
InChIKeyCZMCEAZGPUWILT-UHFFFAOYSA-N
XLogP5.16
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 56543628
N-[2-(N-methylanilino)propyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 55721330
benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 32813960
N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 46541102
N-pyridin-2-yl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 32699923
tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 52778135
N-(4-ethylphenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31808268
N-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 33159882
N-ethyl-5-methyl-N-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55513631
1-(3-chlorophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32535150
N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 86950315

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 55715045) is N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is CC(CNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)N(C)c1ccccc1.
What is the InChIKey of N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is CZMCEAZGPUWILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N4O/c1-14(31(2)16-8-4-3-5-9-16)12-29-20(33)18-13-30-32(19(18)22(26,27)28)17-10-6-7-15(11-17)21(23,24)25/h3-11,13-14H,12H2,1-2H3,(H,29,33).
What are the key properties of N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 470.42 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55715045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).