N-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H12ClF3N4O — CID 77400472

IUPACN-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NN=Cc1ccccc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H12ClF3N4O/c19-13-6-8-14(9-7-13)26-16(18(20,21)22)15(11-24-26)17(27)25-23-10-12-4-2-1-3-5-12/h1-11H,(H,25,27)
InChIKeyDAJLFRGKGPNOGB-UHFFFAOYSA-N
MW392.77 g/mol
LogP4.31
Rot. Bonds4

About N-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 77400472) has the molecular formula C18H12ClF3N4O and a molecular weight of 392.77 g/mol. Its IUPAC name is N-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID77400472
Molecular FormulaC18H12ClF3N4O
Molecular Weight392.77 g/mol
Exact Mass392.07
IUPAC NameN-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NN=Cc1ccccc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H12ClF3N4O/c19-13-6-8-14(9-7-13)26-16(18(20,21)22)15(11-24-26)17(27)25-23-10-12-4-2-1-3-5-12/h1-11H,(H,25,27)
InChIKeyDAJLFRGKGPNOGB-UHFFFAOYSA-N
XLogP4.31
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.77
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of N-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 77400472) is N-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NN=Cc1ccccc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of N-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DAJLFRGKGPNOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O/c19-13-6-8-14(9-7-13)26-16(18(20,21)22)15(11-24-26)17(27)25-23-10-12-4-2-1-3-5-12/h1-11H,(H,25,27).
What are the key properties of N-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 392.77 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylideneamino)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 77400472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).