(8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C27H23Cl3N4OS — CID 134149884

About (8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

(8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 134149884) has the molecular formula C27H23Cl3N4OS and a molecular weight of 557.93 g/mol. Its IUPAC name is (8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: (8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 134149884
• Molecular Formula: C27H23Cl3N4OS
• Molecular Weight: 557.93 g/mol
• Exact Mass: 556.07
• IUPAC Name: (8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(Cl)s1)c1ccccn1
• InChI: InChI=1S/C27H23Cl3N4OS/c1-16(22-8-4-5-13-31-22)32-27(35)25-20-7-3-2-6-17(14-19-10-12-24(30)36-19)26(20)34(33-25)23-11-9-18(28)15-21(23)29/h4-5,8-16H,2-3,6-7H2,1H3,(H,32,35)/b17-14+/t16-/m1/s1
• InChIKey: MNZFCCVSVRWOPW-WECAROLCSA-N
• XLogP: 8.05
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.93
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of (8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 134149884) is (8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for (8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for (8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(Cl)s1)c1ccccn1.

What is the InChIKey of (8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is MNZFCCVSVRWOPW-WECAROLCSA-N. The full InChI is InChI=1S/C27H23Cl3N4OS/c1-16(22-8-4-5-13-31-22)32-27(35)25-20-7-3-2-6-17(14-19-10-12-24(30)36-19)26(20)34(33-25)23-11-9-18(28)15-21(23)29/h4-5,8-16H,2-3,6-7H2,1H3,(H,32,35)/b17-14+/t16-/m1/s1.

What are the key properties of (8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

(8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 557.93 g/mol, XLogP of 8.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 134149884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).