3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide

C24H18Cl2F3N5O3 — CID 129164755

IUPAC3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
SMILESN#CC1(NC(=O)C(Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cc(-c3ccccc3Cl)n[nH]2)CC1
InChIInChI=1S/C24H18Cl2F3N5O3/c25-15-4-2-1-3-14(15)17-11-19(34-33-17)21(35)31-18(22(36)32-23(12-30)7-8-23)10-13-5-6-20(16(26)9-13)37-24(27,28)29/h1-6,9,11,18H,7-8,10H2,(H,31,35)(H,32,36)(H,33,34)
InChIKeyLSRSJBUTJDKCTG-UHFFFAOYSA-N
MW552.34 g/mol
LogP4.80
Rot. Bonds8

About 3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide

3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 129164755) has the molecular formula C24H18Cl2F3N5O3 and a molecular weight of 552.34 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID129164755
Molecular FormulaC24H18Cl2F3N5O3
Molecular Weight552.34 g/mol
Exact Mass551.07
IUPAC Name3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
SMILESN#CC1(NC(=O)C(Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cc(-c3ccccc3Cl)n[nH]2)CC1
InChIInChI=1S/C24H18Cl2F3N5O3/c25-15-4-2-1-3-14(15)17-11-19(34-33-17)21(35)31-18(22(36)32-23(12-30)7-8-23)10-13-5-6-20(16(26)9-13)37-24(27,28)29/h1-6,9,11,18H,7-8,10H2,(H,31,35)(H,32,36)(H,33,34)
InChIKeyLSRSJBUTJDKCTG-UHFFFAOYSA-N
XLogP4.80
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.34
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-methyltriazole-4-carboxamide
CID 129164668
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 129164758
tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate
CID 129164747
N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164681
N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide
CID 119040523
tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 123859125
1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide
CID 123850106
3-(2-chlorophenyl)-N-[3-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 46920090
3-(2-chlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrazole-5-carboxamide
CID 110001692
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide
CID 129164684
2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide
CID 90780811
2-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylpentanoic acid
CID 119211443

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide (CID 129164755) is 3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide is N#CC1(NC(=O)C(Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cc(-c3ccccc3Cl)n[nH]2)CC1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is LSRSJBUTJDKCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3N5O3/c25-15-4-2-1-3-14(15)17-11-19(34-33-17)21(35)31-18(22(36)32-23(12-30)7-8-23)10-13-5-6-20(16(26)9-13)37-24(27,28)29/h1-6,9,11,18H,7-8,10H2,(H,31,35)(H,32,36)(H,33,34).
What are the key properties of 3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide?
3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 552.34 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 129164755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).