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

C25H33N5O3 — CID 93332426

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

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 93332426) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 93332426
• Molecular Formula: C25H33N5O3
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.26
• IUPAC Name: N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: Cc1cccc(CN2CCCn3nc(C(=O)N[C@@H](C)C(=O)NC4CCCCC4)cc3C2=O)c1
• InChI: InChI=1S/C25H33N5O3/c1-17-8-6-9-19(14-17)16-29-12-7-13-30-22(25(29)33)15-21(28-30)24(32)26-18(2)23(31)27-20-10-4-3-5-11-20/h6,8-9,14-15,18,20H,3-5,7,10-13,16H2,1-2H3,(H,26,32)(H,27,31)/t18-/m0/s1
• InChIKey: JPCTUTLPXFDQSF-SFHVURJKSA-N
• XLogP: 2.80
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 93332426) is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

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

The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1cccc(CN2CCCn3nc(C(=O)N[C@@H](C)C(=O)NC4CCCCC4)cc3C2=O)c1.

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

The InChIKey is JPCTUTLPXFDQSF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-17-8-6-9-19(14-17)16-29-12-7-13-30-22(25(29)33)15-21(28-30)24(32)26-18(2)23(31)27-20-10-4-3-5-11-20/h6,8-9,14-15,18,20H,3-5,7,10-13,16H2,1-2H3,(H,26,32)(H,27,31)/t18-/m0/s1.

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

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 93332426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).