N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C23H31N5O3 — CID 46049790

About N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 46049790) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 46049790
• Molecular Formula: C23H31N5O3
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.24
• IUPAC Name: N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CCN(CC)C(=O)CCNC(=O)c1cc2n(n1)CCCN(Cc1ccccc1C)C2=O
• InChI: InChI=1S/C23H31N5O3/c1-4-26(5-2)21(29)11-12-24-22(30)19-15-20-23(31)27(13-8-14-28(20)25-19)16-18-10-7-6-9-17(18)3/h6-7,9-10,15H,4-5,8,11-14,16H2,1-3H3,(H,24,30)
• InChIKey: QKLICFRZNBRUNT-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 46049790) is N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCN(CC)C(=O)CCNC(=O)c1cc2n(n1)CCCN(Cc1ccccc1C)C2=O.

What is the InChIKey of N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is QKLICFRZNBRUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-4-26(5-2)21(29)11-12-24-22(30)19-15-20-23(31)27(13-8-14-28(20)25-19)16-18-10-7-6-9-17(18)3/h6-7,9-10,15H,4-5,8,11-14,16H2,1-3H3,(H,24,30).

What are the key properties of N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(diethylamino)-3-oxopropyl]-5-[(2-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 46049790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).