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

C14H22N4O3 — CID 64966186

IUPAC1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(c2cnn(CCOC)c2)C1=O
InChIInChI=1S/C14H22N4O3/c1-3-4-12-14(20)18(6-5-13(19)16-12)11-9-15-17(10-11)7-8-21-2/h9-10,12H,3-8H2,1-2H3,(H,16,19)
InChIKeyWBOKZCNMDQHEIJ-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.55
Rot. Bonds6

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

1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 64966186) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane-2,5-dione
PubChem CID64966186
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(c2cnn(CCOC)c2)C1=O
InChIInChI=1S/C14H22N4O3/c1-3-4-12-14(20)18(6-5-13(19)16-12)11-9-15-17(10-11)7-8-21-2/h9-10,12H,3-8H2,1-2H3,(H,16,19)
InChIKeyWBOKZCNMDQHEIJ-UHFFFAOYSA-N
XLogP0.55
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione
CID 64966163
1-[1-(2-methoxyethyl)pyrazol-4-yl]piperidine-2,4-dione
CID 79517733
3,6-diethyl-1-[1-(2-methoxyethyl)pyrazol-4-yl]piperazine-2,5-dione
CID 64966150
1-(4-methyl-3-pyridinyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64970685
6-ethyl-1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylpiperazine-2,5-dione
CID 64966235
1-(3-methoxypropyl)-3-propylpiperazine-2,5-dione
CID 64879793
8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one
CID 62740150
1-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3-diazinane-2,4,6-trione
CID 112597908
1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione
CID 107806718
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane
CID 64944621
1-(2-methoxyethyl)-7-methyl-3-propyl-1,4-diazepane-2,5-dione
CID 64882619
1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione
CID 64956632

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane-2,5-dione (CID 64966186) is 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(c2cnn(CCOC)c2)C1=O.
What is the InChIKey of 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is WBOKZCNMDQHEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-3-4-12-14(20)18(6-5-13(19)16-12)11-9-15-17(10-11)7-8-21-2/h9-10,12H,3-8H2,1-2H3,(H,16,19).
What are the key properties of 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane-2,5-dione?
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 294.36 g/mol, XLogP of 0.55, 6 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-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64966186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).