2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide

C30H23ClN4O4 — CID 163592496

About 2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide

2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide (PubChem CID 163592496) has the molecular formula C30H23ClN4O4 and a molecular weight of 538.99 g/mol. Its IUPAC name is 2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide
• PubChem CID: 163592496
• Molecular Formula: C30H23ClN4O4
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.14
• IUPAC Name: 2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide
• SMILES: COc1cccc(NC(=O)c2cc(-c3ccc(/C=C4\C(=O)N(C5=CC(C#N)=CCC5)N=C4C)o3)ccc2Cl)c1
• InChI: InChI=1S/C30H23ClN4O4/c1-18-25(30(37)35(34-18)22-7-3-5-19(13-22)17-32)16-24-10-12-28(39-24)20-9-11-27(31)26(14-20)29(36)33-21-6-4-8-23(15-21)38-2/h4-6,8-16H,3,7H2,1-2H3,(H,33,36)/b25-16-
• InChIKey: GQRBHAQZATYGRI-XYGWBWBKSA-N
• XLogP: 6.59
• TPSA: 107.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide?

The IUPAC name of 2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide (CID 163592496) is 2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide.

What is the SMILES notation for 2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide?

The canonical SMILES for 2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide is COc1cccc(NC(=O)c2cc(-c3ccc(/C=C4\C(=O)N(C5=CC(C#N)=CCC5)N=C4C)o3)ccc2Cl)c1.

What is the InChIKey of 2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide?

The InChIKey is GQRBHAQZATYGRI-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H23ClN4O4/c1-18-25(30(37)35(34-18)22-7-3-5-19(13-22)17-32)16-24-10-12-28(39-24)20-9-11-27(31)26(14-20)29(36)33-21-6-4-8-23(15-21)38-2/h4-6,8-16H,3,7H2,1-2H3,(H,33,36)/b25-16-.

What are the key properties of 2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide?

2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide has a molecular weight of 538.99 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(Z)-[1-(3-cyanocyclohexa-1,3-dien-1-yl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 163592496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).