2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide

C19H13Cl2F3N4O — CID 6088070

IUPAC2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N\NC(=O)c1ccccc1Cl
InChIInChI=1S/C19H13Cl2F3N4O/c1-11-15(10-25-26-18(29)14-7-2-3-8-16(14)20)17(21)28(27-11)13-6-4-5-12(9-13)19(22,23)24/h2-10H,1H3,(H,26,29)/b25-10-
InChIKeyQNIWWVSXVVVFLS-MRUKODCESA-N
MW441.24 g/mol
LogP5.27
Rot. Bonds4

About 2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide

2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 6088070) has the molecular formula C19H13Cl2F3N4O and a molecular weight of 441.24 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide
PubChem CID6088070
Molecular FormulaC19H13Cl2F3N4O
Molecular Weight441.24 g/mol
Exact Mass440.04
IUPAC Name2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N\NC(=O)c1ccccc1Cl
InChIInChI=1S/C19H13Cl2F3N4O/c1-11-15(10-25-26-18(29)14-7-2-3-8-16(14)20)17(21)28(27-11)13-6-4-5-12(9-13)19(22,23)24/h2-10H,1H3,(H,26,29)/b25-10-
InChIKeyQNIWWVSXVVVFLS-MRUKODCESA-N
XLogP5.27
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.24
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 6187957
2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate
CID 6902840
N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 2368402
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6070242
N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 3351053
1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40881483
1-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5188351
N-[2-[2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-2-hydroxybenzamide
CID 4040988
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-phenylacetamide
CID 6893285
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-indole-3-carboxamide
CID 8901554
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 46804600

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide (CID 6088070) is 2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N\NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is QNIWWVSXVVVFLS-MRUKODCESA-N. The full InChI is InChI=1S/C19H13Cl2F3N4O/c1-11-15(10-25-26-18(29)14-7-2-3-8-16(14)20)17(21)28(27-11)13-6-4-5-12(9-13)19(22,23)24/h2-10H,1H3,(H,26,29)/b25-10-.
What are the key properties of 2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide?
2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 441.24 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 6088070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).