N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C21H18ClF3N4O3 — CID 55799392

IUPACN-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)c2nn(-c3cccc(C(F)(F)F)c3)cc2OC)c1
InChIInChI=1S/C21H18ClF3N4O3/c1-3-18(30)26-13-7-8-15(22)16(10-13)27-20(31)19-17(32-2)11-29(28-19)14-6-4-5-12(9-14)21(23,24)25/h4-11H,3H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyXIWYMEAEOSSNRF-UHFFFAOYSA-N
MW466.85 g/mol
LogP5.15
Rot. Bonds6

About N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 55799392) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID55799392
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC NameN-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)c2nn(-c3cccc(C(F)(F)F)c3)cc2OC)c1
InChIInChI=1S/C21H18ClF3N4O3/c1-3-18(30)26-13-7-8-15(22)16(10-13)27-20(31)19-17(32-2)11-29(28-19)14-6-4-5-12(9-14)21(23,24)25/h4-11H,3H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyXIWYMEAEOSSNRF-UHFFFAOYSA-N
XLogP5.15
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.85
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethoxyphenyl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24624365
N-[4-(ethylcarbamoyl)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55802087
N-[4-(ethylsulfonylamino)-3-methylphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55947686
N-[4-(diethylcarbamoyl)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24622491
methyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate
CID 55509890
4-methoxy-N-quinolin-8-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24624522
4-methoxy-N-(4-morpholin-4-ylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24621815
N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55795979
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24622406
N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 112836032
(4-chlorophenyl)methyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 18272683
4-methoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55509923

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 55799392) is N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CCC(=O)Nc1ccc(Cl)c(NC(=O)c2nn(-c3cccc(C(F)(F)F)c3)cc2OC)c1.
What is the InChIKey of N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is XIWYMEAEOSSNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-3-18(30)26-13-7-8-15(22)16(10-13)27-20(31)19-17(32-2)11-29(28-19)14-6-4-5-12(9-14)21(23,24)25/h4-11H,3H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 466.85 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 55799392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).