1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one

C9H12N4O2 — CID 62045064

IUPAC1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cn[nH]c2)CCN1
InChIInChI=1S/C9H12N4O2/c14-8-1-3-13(4-2-10-8)9(15)7-5-11-12-6-7/h5-6H,1-4H2,(H,10,14)(H,11,12)
InChIKeyZSLSZDGLVLLJCM-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.63
Rot. Bonds1

About 1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one

1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one (PubChem CID 62045064) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
PubChem CID62045064
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cn[nH]c2)CCN1
InChIInChI=1S/C9H12N4O2/c14-8-1-3-13(4-2-10-8)9(15)7-5-11-12-6-7/h5-6H,1-4H2,(H,10,14)(H,11,12)
InChIKeyZSLSZDGLVLLJCM-UHFFFAOYSA-N
XLogP-0.63
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one (CID 62045064) is 1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2cn[nH]c2)CCN1.
What is the InChIKey of 1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one?
The InChIKey is ZSLSZDGLVLLJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c14-8-1-3-13(4-2-10-8)9(15)7-5-11-12-6-7/h5-6H,1-4H2,(H,10,14)(H,11,12).
What are the key properties of 1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one?
1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one has a molecular weight of 208.22 g/mol, XLogP of -0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 62045064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).