2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide

C18H8Cl3F3N4O — CID 139067605

IUPAC2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide
SMILESN#Cc1cc(NC(=O)c2ccccc2Cl)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C18H8Cl3F3N4O/c19-12-4-2-1-3-11(12)17(29)26-15-7-10(8-25)27-28(15)16-13(20)5-9(6-14(16)21)18(22,23)24/h1-7H,(H,26,29)
InChIKeyDSCUYROMYHPHMN-UHFFFAOYSA-N
MW459.64 g/mol
LogP5.98
Rot. Bonds3

About 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide

2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide (PubChem CID 139067605) has the molecular formula C18H8Cl3F3N4O and a molecular weight of 459.64 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide
PubChem CID139067605
Molecular FormulaC18H8Cl3F3N4O
Molecular Weight459.64 g/mol
Exact Mass457.97
IUPAC Name2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide
SMILESN#Cc1cc(NC(=O)c2ccccc2Cl)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C18H8Cl3F3N4O/c19-12-4-2-1-3-11(12)17(29)26-15-7-10(8-25)27-28(15)16-13(20)5-9(6-14(16)21)18(22,23)24/h1-7H,(H,26,29)
InChIKeyDSCUYROMYHPHMN-UHFFFAOYSA-N
XLogP5.98
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium
CID 175018003
5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid
CID 118392848
5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 145474063
2-chloro-N-(3-cyano-1-phenylpyrazol-5-yl)-4-fluoro-5-pyridin-2-ylbenzamide
CID 118497180
N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide
CID 11542523
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 67446980
5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide
CID 118455998
5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid
CID 23630922
1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 25210520
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile
CID 57121168
2-chloro-N-(2,5-dimethylpyrazol-3-yl)benzamide
CID 3741602

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide (CID 139067605) is 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide is N#Cc1cc(NC(=O)c2ccccc2Cl)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide?
The InChIKey is DSCUYROMYHPHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl3F3N4O/c19-12-4-2-1-3-11(12)17(29)26-15-7-10(8-25)27-28(15)16-13(20)5-9(6-14(16)21)18(22,23)24/h1-7H,(H,26,29).
What are the key properties of 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide?
2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide has a molecular weight of 459.64 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide is sourced from PubChem (CID 139067605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).