N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide

C13H6Cl3F3N4O — CID 88729083

IUPACN-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)c(Cl)c2Cl)c1C#N
InChIInChI=1S/C13H6Cl3F3N4O/c1-4(24)21-12-5(3-20)11(22-23-12)8-7(14)2-6(13(17,18)19)9(15)10(8)16/h2H,1H3,(H2,21,22,23,24)
InChIKeyKKWCPDPGEZFBCY-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.89
Rot. Bonds2

About N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide

N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide (PubChem CID 88729083) has the molecular formula C13H6Cl3F3N4O and a molecular weight of 397.57 g/mol. Its IUPAC name is N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide
PubChem CID88729083
Molecular FormulaC13H6Cl3F3N4O
Molecular Weight397.57 g/mol
Exact Mass395.96
IUPAC NameN-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)c(Cl)c2Cl)c1C#N
InChIInChI=1S/C13H6Cl3F3N4O/c1-4(24)21-12-5(3-20)11(22-23-12)8-7(14)2-6(13(17,18)19)9(15)10(8)16/h2H,1H3,(H2,21,22,23,24)
InChIKeyKKWCPDPGEZFBCY-UHFFFAOYSA-N
XLogP4.89
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide
CID 70521608
N-[4-cyano-5-(4,5,6,7-tetrahydro-1H-indol-2-yl)-1H-pyrazol-3-yl]acetamide
CID 3412250
3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile
CID 70497454
N-[2,4-dichloro-6-(trifluoromethyl)phenyl]acetamide
CID 166487924
methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate
CID 171030003
N-(3,5-dichloro-4-cyanophenyl)acetamide
CID 134176863
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610
methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate
CID 134646245
N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide
CID 151014457
methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate
CID 134646252
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
N-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide
CID 86717286

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide?
The IUPAC name of N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide (CID 88729083) is N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide?
The canonical SMILES for N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide is CC(=O)Nc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)c(Cl)c2Cl)c1C#N.
What is the InChIKey of N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide?
The InChIKey is KKWCPDPGEZFBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F3N4O/c1-4(24)21-12-5(3-20)11(22-23-12)8-7(14)2-6(13(17,18)19)9(15)10(8)16/h2H,1H3,(H2,21,22,23,24).
What are the key properties of N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide?
N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide has a molecular weight of 397.57 g/mol, XLogP of 4.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide is sourced from PubChem (CID 88729083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).