1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one

C10H14N4O2 — CID 62317121

IUPAC1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCn1nccc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C10H14N4O2/c1-13-8(2-4-12-13)10(16)14-6-3-9(15)11-5-7-14/h2,4H,3,5-7H2,1H3,(H,11,15)
InChIKeyMHSSUMQBNNKQOE-UHFFFAOYSA-N
MW222.25 g/mol
LogP-0.62
Rot. Bonds1

About 1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one

1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 62317121) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
PubChem CID62317121
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCn1nccc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C10H14N4O2/c1-13-8(2-4-12-13)10(16)14-6-3-9(15)11-5-7-14/h2,4H,3,5-7H2,1H3,(H,11,15)
InChIKeyMHSSUMQBNNKQOE-UHFFFAOYSA-N
XLogP-0.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylpyrazol-3-yl)-piperazin-1-ylmethanone;dihydrochloride
CID 126965683
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110
1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 62046944
[(3S)-3-methylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 81428793
3-methyl-1-(2-methylpyrazole-3-carbonyl)piperidin-4-one
CID 114499805
5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200511
1-(2-chlorofuran-3-carbonyl)-1,4-diazepan-5-one
CID 106686783
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6471079
(2-methylpyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 1219801
[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6468388
5-[1-(2-ethylpyrazole-3-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
CID 110201708
2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665800

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one (CID 62317121) is 1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one is Cn1nccc1C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is MHSSUMQBNNKQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-13-8(2-4-12-13)10(16)14-6-3-9(15)11-5-7-14/h2,4H,3,5-7H2,1H3,(H,11,15).
What are the key properties of 1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 222.25 g/mol, XLogP of -0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 62317121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).