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

C25H35N5O3 — CID 46049976

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

N-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 46049976) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 46049976
• Molecular Formula: C25H35N5O3
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.27
• IUPAC Name: N-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CCC(C)NC(=O)CCN(CC)C(=O)c1cc2n(n1)CCCN(Cc1ccc(C)cc1)C2=O
• InChI: InChI=1S/C25H35N5O3/c1-5-19(4)26-23(31)12-15-28(6-2)24(32)21-16-22-25(33)29(13-7-14-30(22)27-21)17-20-10-8-18(3)9-11-20/h8-11,16,19H,5-7,12-15,17H2,1-4H3,(H,26,31)
• InChIKey: MDHGYWBERRYQOW-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 46049976) is N-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethyl-5-[(4-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-(butan-2-ylamino)-3-oxopropyl]-N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for N-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCC(C)NC(=O)CCN(CC)C(=O)c1cc2n(n1)CCCN(Cc1ccc(C)cc1)C2=O.

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

The InChIKey is MDHGYWBERRYQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-5-19(4)26-23(31)12-15-28(6-2)24(32)21-16-22-25(33)29(13-7-14-30(22)27-21)17-20-10-8-18(3)9-11-20/h8-11,16,19H,5-7,12-15,17H2,1-4H3,(H,26,31).

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

N-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 46049976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).