N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C25H23Cl2N5O2 — CID 53007954

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 53007954) has the molecular formula C25H23Cl2N5O2 and a molecular weight of 496.40 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 53007954
• Molecular Formula: C25H23Cl2N5O2
• Molecular Weight: 496.40 g/mol
• Exact Mass: 495.12
• IUPAC Name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cc2n(n1)CCCN(Cc1ccc(Cl)cc1)C2=O
• InChI: InChI=1S/C25H23Cl2N5O2/c26-18-4-2-16(3-5-18)15-31-10-1-11-32-23(25(31)34)13-22(30-32)24(33)28-9-8-17-14-29-21-7-6-19(27)12-20(17)21/h2-7,12-14,29H,1,8-11,15H2,(H,28,33)
• InChIKey: KJLQYSPACYGOFG-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 83.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.40
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 53007954) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cc2n(n1)CCCN(Cc1ccc(Cl)cc1)C2=O.

What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is KJLQYSPACYGOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O2/c26-18-4-2-16(3-5-18)15-31-10-1-11-32-23(25(31)34)13-22(30-32)24(33)28-9-8-17-14-29-21-7-6-19(27)12-20(17)21/h2-7,12-14,29H,1,8-11,15H2,(H,28,33).

What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 496.40 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 53007954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).