(7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide

C25H19Cl3N4O2S — CID 15983044

About (7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide

(7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide (PubChem CID 15983044) has the molecular formula C25H19Cl3N4O2S and a molecular weight of 545.88 g/mol. Its IUPAC name is (7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: (7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 15983044
• Molecular Formula: C25H19Cl3N4O2S
• Molecular Weight: 545.88 g/mol
• Exact Mass: 544.03
• IUPAC Name: (7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide
• SMILES: CC(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1COC/C2=C\c1ccc(Cl)s1)c1ccccn1
• InChI: InChI=1S/C25H19Cl3N4O2S/c1-14(20-4-2-3-9-29-20)30-25(33)23-18-13-34-12-15(10-17-6-8-22(28)35-17)24(18)32(31-23)21-7-5-16(26)11-19(21)27/h2-11,14H,12-13H2,1H3,(H,30,33)/b15-10+
• InChIKey: YXHSSJZDCYOKBL-XNTDXEJSSA-N
• XLogP: 6.85
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.88
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of (7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide (CID 15983044) is (7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for (7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for (7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide is CC(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1COC/C2=C\c1ccc(Cl)s1)c1ccccn1.

What is the InChIKey of (7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide?

The InChIKey is YXHSSJZDCYOKBL-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H19Cl3N4O2S/c1-14(20-4-2-3-9-29-20)30-25(33)23-18-13-34-12-15(10-17-6-8-22(28)35-17)24(18)32(31-23)21-7-5-16(26)11-19(21)27/h2-11,14H,12-13H2,1H3,(H,30,33)/b15-10+.

What are the key properties of (7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide?

(7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide has a molecular weight of 545.88 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 15983044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).