3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one

C11H18N4O — CID 63258734

IUPAC3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one
SMILESCC1NCCCN(Cc2cnn(C)c2)C1=O
InChIInChI=1S/C11H18N4O/c1-9-11(16)15(5-3-4-12-9)8-10-6-13-14(2)7-10/h6-7,9,12H,3-5,8H2,1-2H3
InChIKeyWPIOJNAPUCPTRV-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.13
Rot. Bonds2

About 3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one

3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one (PubChem CID 63258734) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one
PubChem CID63258734
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one
SMILESCC1NCCCN(Cc2cnn(C)c2)C1=O
InChIInChI=1S/C11H18N4O/c1-9-11(16)15(5-3-4-12-9)8-10-6-13-14(2)7-10/h6-7,9,12H,3-5,8H2,1-2H3
InChIKeyWPIOJNAPUCPTRV-UHFFFAOYSA-N
XLogP0.13
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one (CID 63258734) is 3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one is CC1NCCCN(Cc2cnn(C)c2)C1=O.
What is the InChIKey of 3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one?
The InChIKey is WPIOJNAPUCPTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-9-11(16)15(5-3-4-12-9)8-10-6-13-14(2)7-10/h6-7,9,12H,3-5,8H2,1-2H3.
What are the key properties of 3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one?
3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one has a molecular weight of 222.29 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 63258734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).