1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C24H23Cl2N3O — CID 145479680

About 1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 145479680) has the molecular formula C24H23Cl2N3O and a molecular weight of 440.37 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 145479680
• Molecular Formula: C24H23Cl2N3O
• Molecular Weight: 440.37 g/mol
• Exact Mass: 439.12
• IUPAC Name: 1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• SMILES: O=C(N[C@H]1CCc2ccccc21)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2
• InChI: InChI=1S/C24H23Cl2N3O/c25-16-11-13-22(19(26)14-16)29-21-9-3-1-2-8-18(21)23(28-29)24(30)27-20-12-10-15-6-4-5-7-17(15)20/h4-7,11,13-14,20H,1-3,8-10,12H2,(H,27,30)/t20-/m0/s1
• InChIKey: GIDOUMCDBGCVPS-FQEVSTJZSA-N
• XLogP: 5.87
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.37
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of 1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 145479680) is 1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is O=C(N[C@H]1CCc2ccccc21)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2.

What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is GIDOUMCDBGCVPS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23Cl2N3O/c25-16-11-13-22(19(26)14-16)29-21-9-3-1-2-8-18(21)23(28-29)24(30)27-20-12-10-15-6-4-5-7-17(15)20/h4-7,11,13-14,20H,1-3,8-10,12H2,(H,27,30)/t20-/m0/s1.

What are the key properties of 1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 145479680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).