[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C80H77Cl5FN11O4 — CID 158975703

About [(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 158975703) has the molecular formula C80H77Cl5FN11O4 and a molecular weight of 1452.83 g/mol. Its IUPAC name is [(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: [(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 158975703
• Molecular Formula: C80H77Cl5FN11O4
• Molecular Weight: 1452.83 g/mol
• Exact Mass: 1449.46
• IUPAC Name: [(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• SMILES: CC(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)c1ccccn1.COc1ccc(/C=C2\CCCCc3c(C(=O)NC(C)c4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.O=C(c1[nH]nc2c1CCCC/C2=C\c1ccc(Cl)cc1)N1CCCCC1
• InChI: InChI=1S/C30H28Cl2N4O2.C29H25Cl2FN4O.C21H24ClN3O/c1-19(26-9-5-6-16-33-26)34-30(37)28-24-8-4-3-7-21(17-20-10-13-23(38-2)14-11-20)29(24)36(35-28)27-15-12-22(31)18-25(27)32;1-18(25-8-4-5-15-33-25)34-29(37)27-23-7-3-2-6-20(16-19-9-12-22(32)13-10-19)28(23)36(35-27)26-14-11-21(30)17-24(26)31;22-17-10-8-15(9-11-17)14-16-6-2-3-7-18-19(16)23-24-20(18)21(26)25-12-4-1-5-13-25/h5-6,9-19H,3-4,7-8H2,1-2H3,(H,34,37);4-5,8-18H,2-3,6-7H2,1H3,(H,34,37);8-11,14H,1-7,12-13H2,(H,23,24)/b21-17+;20-16+;16-14+
• InChIKey: JOJFCSCEDWPBBH-KVHJHYERSA-N
• XLogP: 19.77
• TPSA: 177.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.83
LogP ≤ 5	19.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of [(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 158975703) is [(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for [(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for [(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is CC(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)c1ccccn1.COc1ccc(/C=C2\CCCCc3c(C(=O)NC(C)c4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.O=C(c1[nH]nc2c1CCCC/C2=C\c1ccc(Cl)cc1)N1CCCCC1.

What is the InChIKey of [(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is JOJFCSCEDWPBBH-KVHJHYERSA-N. The full InChI is InChI=1S/C30H28Cl2N4O2.C29H25Cl2FN4O.C21H24ClN3O/c1-19(26-9-5-6-16-33-26)34-30(37)28-24-8-4-3-7-21(17-20-10-13-23(38-2)14-11-20)29(24)36(35-28)27-15-12-22(31)18-25(27)32;1-18(25-8-4-5-15-33-25)34-29(37)27-23-7-3-2-6-20(16-19-9-12-22(32)13-10-19)28(23)36(35-27)26-14-11-21(30)17-24(26)31;22-17-10-8-15(9-11-17)14-16-6-2-3-7-18-19(16)23-24-20(18)21(26)25-12-4-1-5-13-25/h5-6,9-19H,3-4,7-8H2,1-2H3,(H,34,37);4-5,8-18H,2-3,6-7H2,1H3,(H,34,37);8-11,14H,1-7,12-13H2,(H,23,24)/b21-17+;20-16+;16-14+.

What are the key properties of [(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 1452.83 g/mol, XLogP of 19.77, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-piperidin-1-ylmethanone;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 158975703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).