(4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C23H19Cl2IN4O3 — CID 126145877

About (4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 126145877) has the molecular formula C23H19Cl2IN4O3 and a molecular weight of 597.24 g/mol. Its IUPAC name is (4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 126145877
• Molecular Formula: C23H19Cl2IN4O3
• Molecular Weight: 597.24 g/mol
• Exact Mass: 595.99
• IUPAC Name: (4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: CCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H19Cl2IN4O3/c1-3-31-18-7-13(20-15(9-27)22(28)33-23-19(20)11(2)29-30-23)6-17(26)21(18)32-10-12-4-5-14(24)8-16(12)25/h4-8,20H,3,10,28H2,1-2H3,(H,29,30)/t20-/m0/s1
• InChIKey: OGZVCXMTQYEYCS-FQEVSTJZSA-N
• XLogP: 5.83
• TPSA: 106.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.24
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of (4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 126145877) is (4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for (4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for (4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The InChIKey is OGZVCXMTQYEYCS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19Cl2IN4O3/c1-3-31-18-7-13(20-15(9-27)22(28)33-23-19(20)11(2)29-30-23)6-17(26)21(18)32-10-12-4-5-14(24)8-16(12)25/h4-8,20H,3,10,28H2,1-2H3,(H,29,30)/t20-/m0/s1.

What are the key properties of (4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

(4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 597.24 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 126145877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).