N-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide

C27H21ClN4O — CID 141040557

IUPACN-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide
SMILES[H]/N=C(/NC(=O)c1cccc2ccccc12)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C27H21ClN4O/c28-21-15-13-20(14-16-21)25-24(19-7-2-1-3-8-19)17-32(31-25)27(29)30-26(33)23-12-6-10-18-9-4-5-11-22(18)23/h1-16,24H,17H2,(H2,29,30,33)
InChIKeySCJVBJZQVUMHTE-UHFFFAOYSA-N
MW452.95 g/mol
LogP5.66
Rot. Bonds3

About N-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide

N-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide (PubChem CID 141040557) has the molecular formula C27H21ClN4O and a molecular weight of 452.95 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide
PubChem CID141040557
Molecular FormulaC27H21ClN4O
Molecular Weight452.95 g/mol
Exact Mass452.14
IUPAC NameN-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide
SMILES[H]/N=C(/NC(=O)c1cccc2ccccc12)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C27H21ClN4O/c28-21-15-13-20(14-16-21)25-24(19-7-2-1-3-8-19)17-32(31-25)27(29)30-26(33)23-12-6-10-18-9-4-5-11-22(18)23/h1-16,24H,17H2,(H2,29,30,33)
InChIKeySCJVBJZQVUMHTE-UHFFFAOYSA-N
XLogP5.66
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.95
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide?
The IUPAC name of N-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide (CID 141040557) is N-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide is [H]/N=C(/NC(=O)c1cccc2ccccc12)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of N-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide?
The InChIKey is SCJVBJZQVUMHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O/c28-21-15-13-20(14-16-21)25-24(19-7-2-1-3-8-19)17-32(31-25)27(29)30-26(33)23-12-6-10-18-9-4-5-11-22(18)23/h1-16,24H,17H2,(H2,29,30,33).
What are the key properties of N-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide?
N-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide has a molecular weight of 452.95 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide is sourced from PubChem (CID 141040557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).