4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide

C18H15ClN4O — CID 832383

IUPAC4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(/N=C/c2ccccc2)c1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H15ClN4O/c1-23-17(18(24)22-15-9-5-8-14(19)10-15)16(12-21-23)20-11-13-6-3-2-4-7-13/h2-12H,1H3,(H,22,24)/b20-11+
InChIKeyWHYRSCJKZWYVCT-RGVLZGJSSA-N
MW338.80 g/mol
LogP4.08
Rot. Bonds4

About 4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide

4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 832383) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide
PubChem CID832383
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(/N=C/c2ccccc2)c1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H15ClN4O/c1-23-17(18(24)22-15-9-5-8-14(19)10-15)16(12-21-23)20-11-13-6-3-2-4-7-13/h2-12H,1H3,(H,22,24)/b20-11+
InChIKeyWHYRSCJKZWYVCT-RGVLZGJSSA-N
XLogP4.08
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide (CID 832383) is 4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide is Cn1ncc(/N=C/c2ccccc2)c1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is WHYRSCJKZWYVCT-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-23-17(18(24)22-15-9-5-8-14(19)10-15)16(12-21-23)20-11-13-6-3-2-4-7-13/h2-12H,1H3,(H,22,24)/b20-11+.
What are the key properties of 4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide?
4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 338.80 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylideneamino)-N-(3-chlorophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 832383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).