1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one

C14H22N4O2 — CID 62045570

IUPAC1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C14H22N4O2/c1-10-12(11(2)17(3)16-10)4-5-14(20)18-8-6-13(19)15-7-9-18/h4-9H2,1-3H3,(H,15,19)
InChIKeyMKOIGXQIMUFLCQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.32
Rot. Bonds3

About 1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one

1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one (PubChem CID 62045570) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one
PubChem CID62045570
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C14H22N4O2/c1-10-12(11(2)17(3)16-10)4-5-14(20)18-8-6-13(19)15-7-9-18/h4-9H2,1-3H3,(H,15,19)
InChIKeyMKOIGXQIMUFLCQ-UHFFFAOYSA-N
XLogP0.32
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-thiomorpholin-4-yl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 71688984
1-(4-hydroxypiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 43416095
6-methyl-5-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]-1H-pyrimidine-2,4-dione
CID 62045733
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 36873080
4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one
CID 31097234
3-cyclopentyl-1-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021038
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one
CID 62046417
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 24669751
ethyl 1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidine-4-carboxylate
CID 71688982
1-(4-pyrazin-2-ylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 32646883
1-(4-pyridin-2-ylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 47016242
1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70783001

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one (CID 62045570) is 1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one is Cc1nn(C)c(C)c1CCC(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is MKOIGXQIMUFLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10-12(11(2)17(3)16-10)4-5-14(20)18-8-6-13(19)15-7-9-18/h4-9H2,1-3H3,(H,15,19).
What are the key properties of 1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one?
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 278.36 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62045570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).