(4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride

C12H8Cl2F3N3O2 — CID 139231083

IUPAC(4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride
SMILESCOc1ccc(-n2nc(C(F)(F)F)c(/C(Cl)=N/O)c2Cl)cc1
InChIInChI=1S/C12H8Cl2F3N3O2/c1-22-7-4-2-6(3-5-7)20-11(14)8(10(13)19-21)9(18-20)12(15,16)17/h2-5,21H,1H3/b19-10-
InChIKeyJCGKIBJDHSSSHA-GRSHGNNSSA-N
MW354.12 g/mol
LogP3.93
Rot. Bonds3

About (4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride

(4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride (PubChem CID 139231083) has the molecular formula C12H8Cl2F3N3O2 and a molecular weight of 354.12 g/mol. Its IUPAC name is (4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride.

Molecular Properties

Compound Name(4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride
PubChem CID139231083
Molecular FormulaC12H8Cl2F3N3O2
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Name(4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride
SMILESCOc1ccc(-n2nc(C(F)(F)F)c(/C(Cl)=N/O)c2Cl)cc1
InChIInChI=1S/C12H8Cl2F3N3O2/c1-22-7-4-2-6(3-5-7)20-11(14)8(10(13)19-21)9(18-20)12(15,16)17/h2-5,21H,1H3/b19-10-
InChIKeyJCGKIBJDHSSSHA-GRSHGNNSSA-N
XLogP3.93
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-4-(chloromethyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 63173164
5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 114798549
7-methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)benzo[g]indazole
CID 22965623
5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 55158417
5-chloro-1-(4-methoxyphenyl)-3-phenylpyrazole-4-carboxylic acid
CID 82364034
4-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 100561110
5-chloro-4-methyl-3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 81254924
5-chloro-1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile
CID 63787921
5-chloro-1-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide
CID 31240354
5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 63790194
(1E)-2-chloro-N-hydroxy-5-methoxybenzenecarboximidoyl chloride
CID 88769229
5-fluoro-3-methoxy-1-(4-methoxyphenyl)-4-(trifluoromethyl)pyrazole
CID 166098982

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride?
The IUPAC name of (4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride (CID 139231083) is (4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride.
What is the SMILES notation for (4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride?
The canonical SMILES for (4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride is COc1ccc(-n2nc(C(F)(F)F)c(/C(Cl)=N/O)c2Cl)cc1.
What is the InChIKey of (4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride?
The InChIKey is JCGKIBJDHSSSHA-GRSHGNNSSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3O2/c1-22-7-4-2-6(3-5-7)20-11(14)8(10(13)19-21)9(18-20)12(15,16)17/h2-5,21H,1H3/b19-10-.
What are the key properties of (4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride?
(4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride has a molecular weight of 354.12 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride is sourced from PubChem (CID 139231083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).