1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide

C29H31Cl2N3O — CID 21310425

About 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide

1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide (PubChem CID 21310425) has the molecular formula C29H31Cl2N3O and a molecular weight of 508.49 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide
• PubChem CID: 21310425
• Molecular Formula: C29H31Cl2N3O
• Molecular Weight: 508.49 g/mol
• Exact Mass: 507.18
• IUPAC Name: 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide
• SMILES: CC1(C)C2CC[C@@](C)(C2)C1NC(=O)c1cc(-c2ccc(Cl)cc2)n(C2CCc3cc(Cl)ccc32)n1
• InChI: InChI=1S/C29H31Cl2N3O/c1-28(2)19-12-13-29(3,16-19)27(28)32-26(35)23-15-25(17-4-7-20(30)8-5-17)34(33-23)24-11-6-18-14-21(31)9-10-22(18)24/h4-5,7-10,14-15,19,24,27H,6,11-13,16H2,1-3H3,(H,32,35)/t19?,24?,27?,29-/m0/s1
• InChIKey: QWFGBXCXANRXHE-CNNDCAGTSA-N
• XLogP: 7.34
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?

The IUPAC name of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide (CID 21310425) is 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide is CC1(C)C2CC[C@@](C)(C2)C1NC(=O)c1cc(-c2ccc(Cl)cc2)n(C2CCc3cc(Cl)ccc32)n1.

What is the InChIKey of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?

The InChIKey is QWFGBXCXANRXHE-CNNDCAGTSA-N. The full InChI is InChI=1S/C29H31Cl2N3O/c1-28(2)19-12-13-29(3,16-19)27(28)32-26(35)23-15-25(17-4-7-20(30)8-5-17)34(33-23)24-11-6-18-14-21(31)9-10-22(18)24/h4-5,7-10,14-15,19,24,27H,6,11-13,16H2,1-3H3,(H,32,35)/t19?,24?,27?,29-/m0/s1.

What are the key properties of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?

1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide has a molecular weight of 508.49 g/mol, XLogP of 7.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-5-(4-chlorophenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide is sourced from PubChem (CID 21310425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).