4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C19H25N5O3 — CID 163292701

About 4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 163292701) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
• PubChem CID: 163292701
• Molecular Formula: C19H25N5O3
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.20
• IUPAC Name: 4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
• SMILES: CCC(C)C1C(=O)Nc2ccccc2CN1C(=O)c1cnn(CCO)c1N
• InChI: InChI=1S/C19H25N5O3/c1-3-12(2)16-18(26)22-15-7-5-4-6-13(15)11-23(16)19(27)14-10-21-24(8-9-25)17(14)20/h4-7,10,12,16,25H,3,8-9,11,20H2,1-2H3,(H,22,26)
• InChIKey: KZLLMCPYZUMILC-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 113.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?

The IUPAC name of 4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 163292701) is 4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

What is the SMILES notation for 4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?

The canonical SMILES for 4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCC(C)C1C(=O)Nc2ccccc2CN1C(=O)c1cnn(CCO)c1N.

What is the InChIKey of 4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?

The InChIKey is KZLLMCPYZUMILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-3-12(2)16-18(26)22-15-7-5-4-6-13(15)11-23(16)19(27)14-10-21-24(8-9-25)17(14)20/h4-7,10,12,16,25H,3,8-9,11,20H2,1-2H3,(H,22,26).

What are the key properties of 4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?

4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 371.44 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 163292701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).