1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione

C12H18N4O3 — CID 64966163

IUPAC1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCOCCn1cc(N2CCC(=O)NC(C)C2=O)cn1
InChIInChI=1S/C12H18N4O3/c1-9-12(18)16(4-3-11(17)14-9)10-7-13-15(8-10)5-6-19-2/h7-9H,3-6H2,1-2H3,(H,14,17)
InChIKeyLIZMSWUVEMBLMZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.23
Rot. Bonds4

About 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione

1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64966163) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64966163
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCOCCn1cc(N2CCC(=O)NC(C)C2=O)cn1
InChIInChI=1S/C12H18N4O3/c1-9-12(18)16(4-3-11(17)14-9)10-7-13-15(8-10)5-6-19-2/h7-9H,3-6H2,1-2H3,(H,14,17)
InChIKeyLIZMSWUVEMBLMZ-UHFFFAOYSA-N
XLogP-0.23
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione (CID 64966163) is 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione is COCCn1cc(N2CCC(=O)NC(C)C2=O)cn1.
What is the InChIKey of 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is LIZMSWUVEMBLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-9-12(18)16(4-3-11(17)14-9)10-7-13-15(8-10)5-6-19-2/h7-9H,3-6H2,1-2H3,(H,14,17).
What are the key properties of 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione?
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 266.30 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64966163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).