(8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C87H82Cl4F4N12O7 — CID 161047762

About (8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

(8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 161047762) has the molecular formula C87H82Cl4F4N12O7 and a molecular weight of 1625.49 g/mol. Its IUPAC name is (8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: (8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 161047762
• Molecular Formula: C87H82Cl4F4N12O7
• Molecular Weight: 1625.49 g/mol
• Exact Mass: 1622.51
• IUPAC Name: (8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• SMILES: COc1ccc(/C=C2\CCCCc3c(C(=O)NC(C)c4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.COc1ccc(/C=C2\CCCCc3c(C(=O)N[C@@H]4CCC[C@H]4O)nn(-c4ccc(Cl)cc4Cl)c32)cc1.O=C(N[C@H](CO)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCC/C2=C\c1ccc(F)cc1
• InChI: InChI=1S/C30H28Cl2N4O2.C29H25F4N5O2.C28H29Cl2N3O3/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;30-21-12-10-18(11-13-21)16-20-8-4-5-9-22-25(27(40)35-23(17-39)19-6-2-1-3-7-19)37-38(26(20)22)28-34-15-14-24(36-28)29(31,32)33;1-36-20-12-9-17(10-13-20)15-18-5-2-3-6-21-26(28(35)31-23-7-4-8-25(23)34)32-33(27(18)21)24-14-11-19(29)16-22(24)30/h5-6,9-19H,3-4,7-8H2,1-2H3,(H,34,37);1-3,6-7,10-16,23,39H,4-5,8-9,17H2,(H,35,40);9-16,23,25,34H,2-8H2,1H3,(H,31,35)/b21-17+;20-16+;18-15+/t;23-;23-,25-/m.11/s1
• InChIKey: UBSKQJSJSCHSHR-MJZYSGPGSA-N
• XLogP: 18.99
• TPSA: 238.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1625.49
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of (8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 161047762) is (8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for (8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for (8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is COc1ccc(/C=C2\CCCCc3c(C(=O)NC(C)c4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.COc1ccc(/C=C2\CCCCc3c(C(=O)N[C@@H]4CCC[C@H]4O)nn(-c4ccc(Cl)cc4Cl)c32)cc1.O=C(N[C@H](CO)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCC/C2=C\c1ccc(F)cc1.

What is the InChIKey of (8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is UBSKQJSJSCHSHR-MJZYSGPGSA-N. The full InChI is InChI=1S/C30H28Cl2N4O2.C29H25F4N5O2.C28H29Cl2N3O3/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;30-21-12-10-18(11-13-21)16-20-8-4-5-9-22-25(27(40)35-23(17-39)19-6-2-1-3-7-19)37-38(26(20)22)28-34-15-14-24(36-28)29(31,32)33;1-36-20-12-9-17(10-13-20)15-18-5-2-3-6-21-26(28(35)31-23-7-4-8-25(23)34)32-33(27(18)21)24-14-11-19(29)16-22(24)30/h5-6,9-19H,3-4,7-8H2,1-2H3,(H,34,37);1-3,6-7,10-16,23,39H,4-5,8-9,17H2,(H,35,40);9-16,23,25,34H,2-8H2,1H3,(H,31,35)/b21-17+;20-16+;18-15+/t;23-;23-,25-/m.11/s1.

What are the key properties of (8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

(8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 1625.49 g/mol, XLogP of 18.99, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-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-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 161047762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).