1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide

C20H16ClN5O — CID 135411603

IUPAC1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H16ClN5O/c21-16-7-5-14(6-8-16)13-26-10-9-19(25-26)20(27)24-23-12-15-11-22-18-4-2-1-3-17(15)18/h1-12,22H,13H2,(H,24,27)/b23-12+
InChIKeyIULPPQSYKKVLLU-FSJBWODESA-N
MW377.84 g/mol
LogP3.83
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide

1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide (PubChem CID 135411603) has the molecular formula C20H16ClN5O and a molecular weight of 377.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
PubChem CID135411603
Molecular FormulaC20H16ClN5O
Molecular Weight377.84 g/mol
Exact Mass377.10
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H16ClN5O/c21-16-7-5-14(6-8-16)13-26-10-9-19(25-26)20(27)24-23-12-15-11-22-18-4-2-1-3-17(15)18/h1-12,22H,13H2,(H,24,27)/b23-12+
InChIKeyIULPPQSYKKVLLU-FSJBWODESA-N
XLogP3.83
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 53.83
H-Bond Donors ≤ 52
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 1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide (CID 135411603) is 1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide is O=C(N/N=C/c1c[nH]c2ccccc12)c1ccn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide?
The InChIKey is IULPPQSYKKVLLU-FSJBWODESA-N. The full InChI is InChI=1S/C20H16ClN5O/c21-16-7-5-14(6-8-16)13-26-10-9-19(25-26)20(27)24-23-12-15-11-22-18-4-2-1-3-17(15)18/h1-12,22H,13H2,(H,24,27)/b23-12+.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide has a molecular weight of 377.84 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 135411603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).