1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

C31H29ClN4O3 — CID 58117388

About 1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (PubChem CID 58117388) has the molecular formula C31H29ClN4O3 and a molecular weight of 541.05 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
• PubChem CID: 58117388
• Molecular Formula: C31H29ClN4O3
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.19
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
• SMILES: O=C1CC=C(NC(=O)c2cnn(Cc3ccc(Cl)cc3)c2)C=C1C1=Cc2cc(CN3CCOCC3)ccc2C1
• InChI: InChI=1S/C31H29ClN4O3/c32-27-5-2-21(3-6-27)19-36-20-26(17-33-36)31(38)34-28-7-8-30(37)29(16-28)25-14-23-4-1-22(13-24(23)15-25)18-35-9-11-39-12-10-35/h1-7,13,15-17,20H,8-12,14,18-19H2,(H,34,38)
• InChIKey: KMKUONGPEXXYLE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (CID 58117388) is 1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is O=C1CC=C(NC(=O)c2cnn(Cc3ccc(Cl)cc3)c2)C=C1C1=Cc2cc(CN3CCOCC3)ccc2C1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The InChIKey is KMKUONGPEXXYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O3/c32-27-5-2-21(3-6-27)19-36-20-26(17-33-36)31(38)34-28-7-8-30(37)29(16-28)25-14-23-4-1-22(13-24(23)15-25)18-35-9-11-39-12-10-35/h1-7,13,15-17,20H,8-12,14,18-19H2,(H,34,38).

What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide has a molecular weight of 541.05 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 58117388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).