2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

C26H17ClN4O3 — CID 75460469

IUPAC2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)c1ccccc1Cl
InChIInChI=1S/C26H17ClN4O3/c27-22-12-6-5-11-20(22)25(32)29-28-15-18-16-31(19-9-2-1-3-10-19)30-24(18)21-14-17-8-4-7-13-23(17)34-26(21)33/h1-16H,(H,29,32)/b28-15+
InChIKeyULOXDOBTIIHYRQ-RWPZCVJISA-N
MW468.90 g/mol
LogP5.06
Rot. Bonds5

About 2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 75460469) has the molecular formula C26H17ClN4O3 and a molecular weight of 468.90 g/mol. Its IUPAC name is 2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
PubChem CID75460469
Molecular FormulaC26H17ClN4O3
Molecular Weight468.90 g/mol
Exact Mass468.10
IUPAC Name2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)c1ccccc1Cl
InChIInChI=1S/C26H17ClN4O3/c27-22-12-6-5-11-20(22)25(32)29-28-15-18-16-31(19-9-2-1-3-10-19)30-24(18)21-14-17-8-4-7-13-23(17)34-26(21)33/h1-16H,(H,29,32)/b28-15+
InChIKeyULOXDOBTIIHYRQ-RWPZCVJISA-N
XLogP5.06
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.90
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
CID 6903034
N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 5234334
3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one
CID 9014471
3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 5083663
3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 2319465
3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one
CID 71900301
4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
CID 155815743
3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate
CID 2333871
N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1288654
2-anilino-N-[(Z)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 6310712
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-2-oxochromene-3-carboxamide
CID 53375224
N,N-dimethyl-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide
CID 2140151

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (CID 75460469) is 2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is ULOXDOBTIIHYRQ-RWPZCVJISA-N. The full InChI is InChI=1S/C26H17ClN4O3/c27-22-12-6-5-11-20(22)25(32)29-28-15-18-16-31(19-9-2-1-3-10-19)30-24(18)21-14-17-8-4-7-13-23(17)34-26(21)33/h1-16H,(H,29,32)/b28-15+.
What are the key properties of 2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 468.90 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 75460469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).