3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

C25H25N5O6 — CID 20616349

About 3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 20616349) has the molecular formula C25H25N5O6 and a molecular weight of 491.50 g/mol. Its IUPAC name is 3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
• PubChem CID: 20616349
• Molecular Formula: C25H25N5O6
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.18
• IUPAC Name: 3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
• SMILES: Cc1c(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)CC(=O)N3C)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C25H25N5O6/c1-15-22(25(36)30(28(15)3)17-7-5-4-6-8-17)23(34)26-16-9-10-19-18(13-16)24(35)29(12-11-21(32)33)14-20(31)27(19)2/h4-10,13H,11-12,14H2,1-3H3,(H,26,34)(H,32,33)
• InChIKey: CRCBXNIDGPBMME-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 133.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The IUPAC name of 3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 20616349) is 3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

What is the SMILES notation for 3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The canonical SMILES for 3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is Cc1c(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)CC(=O)N3C)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The InChIKey is CRCBXNIDGPBMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O6/c1-15-22(25(36)30(28(15)3)17-7-5-4-6-8-17)23(34)26-16-9-10-19-18(13-16)24(35)29(12-11-21(32)33)14-20(31)27(19)2/h4-10,13H,11-12,14H2,1-3H3,(H,26,34)(H,32,33).

What are the key properties of 3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 491.50 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 20616349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).