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

C11H18N4O2 — CID 83898093

IUPAC5-(1,4-diazepane-1-carbonyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]c(C(=O)N2CCCNCC2)cc1=O
InChIInChI=1S/C11H18N4O2/c1-2-15-10(16)8-9(13-15)11(17)14-6-3-4-12-5-7-14/h8,12-13H,2-7H2,1H3
InChIKeyBHHYTLYDIOMBMG-UHFFFAOYSA-N
MW238.29 g/mol
LogP-0.37
Rot. Bonds2

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

5-(1,4-diazepane-1-carbonyl)-2-ethyl-1H-pyrazol-3-one (PubChem CID 83898093) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-(1,4-diazepane-1-carbonyl)-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(1,4-diazepane-1-carbonyl)-2-ethyl-1H-pyrazol-3-one
PubChem CID83898093
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name5-(1,4-diazepane-1-carbonyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]c(C(=O)N2CCCNCC2)cc1=O
InChIInChI=1S/C11H18N4O2/c1-2-15-10(16)8-9(13-15)11(17)14-6-3-4-12-5-7-14/h8,12-13H,2-7H2,1H3
InChIKeyBHHYTLYDIOMBMG-UHFFFAOYSA-N
XLogP-0.37
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepane-1-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 5-(1,4-diazepane-1-carbonyl)-2-ethyl-1H-pyrazol-3-one (CID 83898093) is 5-(1,4-diazepane-1-carbonyl)-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(1,4-diazepane-1-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(1,4-diazepane-1-carbonyl)-2-ethyl-1H-pyrazol-3-one is CCn1[nH]c(C(=O)N2CCCNCC2)cc1=O.
What is the InChIKey of 5-(1,4-diazepane-1-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The InChIKey is BHHYTLYDIOMBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-2-15-10(16)8-9(13-15)11(17)14-6-3-4-12-5-7-14/h8,12-13H,2-7H2,1H3.
What are the key properties of 5-(1,4-diazepane-1-carbonyl)-2-ethyl-1H-pyrazol-3-one?
5-(1,4-diazepane-1-carbonyl)-2-ethyl-1H-pyrazol-3-one has a molecular weight of 238.29 g/mol, XLogP of -0.37, 2 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-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 83898093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).