1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione

C9H12N4O2 — CID 142623349

IUPAC1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione
SMILESCn1ccc(CN2CCC(=O)NC2=O)n1
InChIInChI=1S/C9H12N4O2/c1-12-4-2-7(11-12)6-13-5-3-8(14)10-9(13)15/h2,4H,3,5-6H2,1H3,(H,10,14,15)
InChIKeyQOKGIHBMERGTSQ-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.14
Rot. Bonds2

About 1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione

1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione (PubChem CID 142623349) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione
PubChem CID142623349
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione
SMILESCn1ccc(CN2CCC(=O)NC2=O)n1
InChIInChI=1S/C9H12N4O2/c1-12-4-2-7(11-12)6-13-5-3-8(14)10-9(13)15/h2,4H,3,5-6H2,1H3,(H,10,14,15)
InChIKeyQOKGIHBMERGTSQ-UHFFFAOYSA-N
XLogP-0.14
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione (CID 142623349) is 1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione is Cn1ccc(CN2CCC(=O)NC2=O)n1.
What is the InChIKey of 1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione?
The InChIKey is QOKGIHBMERGTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-12-4-2-7(11-12)6-13-5-3-8(14)10-9(13)15/h2,4H,3,5-6H2,1H3,(H,10,14,15).
What are the key properties of 1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione?
1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione has a molecular weight of 208.22 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 142623349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).