5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one

C10H16N4O2 — CID 83891792

IUPAC5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C(=O)N2CCCNCC2)cc1=O
InChIInChI=1S/C10H16N4O2/c1-13-9(15)7-8(12-13)10(16)14-5-2-3-11-4-6-14/h7,11-12H,2-6H2,1H3
InChIKeyNQGSXUOXLWKTGT-UHFFFAOYSA-N
MW224.26 g/mol
LogP-0.85
Rot. Bonds1

About 5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one

5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one (PubChem CID 83891792) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one
PubChem CID83891792
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C(=O)N2CCCNCC2)cc1=O
InChIInChI=1S/C10H16N4O2/c1-13-9(15)7-8(12-13)10(16)14-5-2-3-11-4-6-14/h7,11-12H,2-6H2,1H3
InChIKeyNQGSXUOXLWKTGT-UHFFFAOYSA-N
XLogP-0.85
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one (CID 83891792) is 5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(C(=O)N2CCCNCC2)cc1=O.
What is the InChIKey of 5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one?
The InChIKey is NQGSXUOXLWKTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-13-9(15)7-8(12-13)10(16)14-5-2-3-11-4-6-14/h7,11-12H,2-6H2,1H3.
What are the key properties of 5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one?
5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one has a molecular weight of 224.26 g/mol, XLogP of -0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepane-1-carbonyl)-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 83891792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).