6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C29H19ClN4O4 — CID 132849632

About 6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 132849632) has the molecular formula C29H19ClN4O4 and a molecular weight of 522.95 g/mol. Its IUPAC name is 6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 132849632
• Molecular Formula: C29H19ClN4O4
• Molecular Weight: 522.95 g/mol
• Exact Mass: 522.11
• IUPAC Name: 6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: COc1ccc2cc(-c3nn(-c4ccccc4)c4c3C(c3ccc(Cl)cc3)C(C#N)=C(N)O4)c(=O)oc2c1
• InChI: InChI=1S/C29H19ClN4O4/c1-36-20-12-9-17-13-21(29(35)37-23(17)14-20)26-25-24(16-7-10-18(30)11-8-16)22(15-31)27(32)38-28(25)34(33-26)19-5-3-2-4-6-19/h2-14,24H,32H2,1H3
• InChIKey: BNUDEGQEWIEZKV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 116.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.95
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 132849632) is 6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is COc1ccc2cc(-c3nn(-c4ccccc4)c4c3C(c3ccc(Cl)cc3)C(C#N)=C(N)O4)c(=O)oc2c1.

What is the InChIKey of 6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The InChIKey is BNUDEGQEWIEZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN4O4/c1-36-20-12-9-17-13-21(29(35)37-23(17)14-20)26-25-24(16-7-10-18(30)11-8-16)22(15-31)27(32)38-28(25)34(33-26)19-5-3-2-4-6-19/h2-14,24H,32H2,1H3.

What are the key properties of 6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 522.95 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-(4-chlorophenyl)-3-(7-methoxy-2-oxochromen-3-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 132849632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).