4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide

C17H14ClN5O — CID 127027867

IUPAC4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
SMILESNc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N/N=C/c1ccccc1
InChIInChI=1S/C17H14ClN5O/c18-13-8-6-12(7-9-13)15-14(19)16(22-21-15)17(24)23-20-10-11-4-2-1-3-5-11/h1-10H,19H2,(H,21,22)(H,23,24)/b20-10+
InChIKeyXTEVYMZZCHYNKR-KEBDBYFISA-N
MW339.79 g/mol
LogP3.08
Rot. Bonds4

About 4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide

4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 127027867) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is 4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID127027867
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
SMILESNc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N/N=C/c1ccccc1
InChIInChI=1S/C17H14ClN5O/c18-13-8-6-12(7-9-13)15-14(19)16(22-21-15)17(24)23-20-10-11-4-2-1-3-5-11/h1-10H,19H2,(H,21,22)(H,23,24)/b20-10+
InChIKeyXTEVYMZZCHYNKR-KEBDBYFISA-N
XLogP3.08
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.08
H-Bond Donors ≤ 53
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 4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide (CID 127027867) is 4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide is Nc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N/N=C/c1ccccc1.
What is the InChIKey of 4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is XTEVYMZZCHYNKR-KEBDBYFISA-N. The full InChI is InChI=1S/C17H14ClN5O/c18-13-8-6-12(7-9-13)15-14(19)16(22-21-15)17(24)23-20-10-11-4-2-1-3-5-11/h1-10H,19H2,(H,21,22)(H,23,24)/b20-10+.
What are the key properties of 4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 339.79 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(E)-benzylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127027867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).