1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione

C12H18N4O2 — CID 64961125

IUPAC1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCCn1cc(N2CCC(=O)NC(C)(C)C2=O)cn1
InChIInChI=1S/C12H18N4O2/c1-4-15-8-9(7-13-15)16-6-5-10(17)14-12(2,3)11(16)18/h7-8H,4-6H2,1-3H3,(H,14,17)
InChIKeyLWZITXBQRJJORA-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.53
Rot. Bonds2

About 1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione

1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 64961125) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione
PubChem CID64961125
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCCn1cc(N2CCC(=O)NC(C)(C)C2=O)cn1
InChIInChI=1S/C12H18N4O2/c1-4-15-8-9(7-13-15)16-6-5-10(17)14-12(2,3)11(16)18/h7-8H,4-6H2,1-3H3,(H,14,17)
InChIKeyLWZITXBQRJJORA-UHFFFAOYSA-N
XLogP0.53
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64956406
1-(1-ethylpyrazol-4-yl)piperazine-2,5-dione
CID 64955046
1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64958683
1-(3,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64957779
3-cyclopropyl-1-(1-ethylpyrazol-4-yl)piperazine-2,5-dione
CID 64961091
3-cyclopropyl-1-(1-ethylpyrazol-4-yl)-3,6-dimethylpiperazine-2,5-dione
CID 64961110
3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione
CID 64959301
3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
CID 79043265
5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione
CID 115946872
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione
CID 64966163
(5R,6R)-5-amino-6-(1-ethylpyrazol-4-yl)piperidin-2-one
CID 124681117
1-[(1-ethylpyrazol-4-yl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione
CID 64902542

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione (CID 64961125) is 1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione is CCn1cc(N2CCC(=O)NC(C)(C)C2=O)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is LWZITXBQRJJORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-4-15-8-9(7-13-15)16-6-5-10(17)14-12(2,3)11(16)18/h7-8H,4-6H2,1-3H3,(H,14,17).
What are the key properties of 1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 250.30 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64961125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).