5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide

C15H13ClN6O — CID 136621793

IUPAC5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2ccc[nH]2)n[nH]c1Nc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN6O/c16-9-3-5-10(6-4-9)20-15-12(13(17)23)14(21-22-15)19-8-11-2-1-7-18-11/h1-8,18H,(H2,17,23)(H2,20,21,22)/b19-8+
InChIKeyYXGFLDPXNGXOAS-UFWORHAWSA-N
MW328.76 g/mol
LogP2.98
Rot. Bonds5

About 5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide

5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide (PubChem CID 136621793) has the molecular formula C15H13ClN6O and a molecular weight of 328.76 g/mol. Its IUPAC name is 5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide
PubChem CID136621793
Molecular FormulaC15H13ClN6O
Molecular Weight328.76 g/mol
Exact Mass328.08
IUPAC Name5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2ccc[nH]2)n[nH]c1Nc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN6O/c16-9-3-5-10(6-4-9)20-15-12(13(17)23)14(21-22-15)19-8-11-2-1-7-18-11/h1-8,18H,(H2,17,23)(H2,20,21,22)/b19-8+
InChIKeyYXGFLDPXNGXOAS-UFWORHAWSA-N
XLogP2.98
TPSA111.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.98
H-Bond Donors ≤ 54
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 5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide (CID 136621793) is 5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide is NC(=O)c1c(/N=C/c2ccc[nH]2)n[nH]c1Nc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide?
The InChIKey is YXGFLDPXNGXOAS-UFWORHAWSA-N. The full InChI is InChI=1S/C15H13ClN6O/c16-9-3-5-10(6-4-9)20-15-12(13(17)23)14(21-22-15)19-8-11-2-1-7-18-11/h1-8,18H,(H2,17,23)(H2,20,21,22)/b19-8+.
What are the key properties of 5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide?
5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide has a molecular weight of 328.76 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloroanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 136621793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).