N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

C23H23N5O3 — CID 127254725

About N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 127254725) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
• PubChem CID: 127254725
• Molecular Formula: C23H23N5O3
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.18
• IUPAC Name: N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
• SMILES: Cc1nn(Cc2ccccc2)c(C)c1NC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O
• InChI: InChI=1S/C23H23N5O3/c1-14-21(15(2)28(27-14)13-16-8-4-3-5-9-16)26-20(29)12-19-23(31)24-18-11-7-6-10-17(18)22(30)25-19/h3-11,19H,12-13H2,1-2H3,(H,24,31)(H,25,30)(H,26,29)/t19-/m0/s1
• InChIKey: JZAQFHCWABWOEZ-IBGZPJMESA-N
• XLogP: 2.63
• TPSA: 105.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?

The IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (CID 127254725) is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.

What is the SMILES notation for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?

The canonical SMILES for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is Cc1nn(Cc2ccccc2)c(C)c1NC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O.

What is the InChIKey of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?

The InChIKey is JZAQFHCWABWOEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N5O3/c1-14-21(15(2)28(27-14)13-16-8-4-3-5-9-16)26-20(29)12-19-23(31)24-18-11-7-6-10-17(18)22(30)25-19/h3-11,19H,12-13H2,1-2H3,(H,24,31)(H,25,30)(H,26,29)/t19-/m0/s1.

What are the key properties of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 417.47 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 127254725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).