1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one

C9H14N4O3S — CID 113443979

IUPAC1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one
SMILESCn1nccc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H14N4O3S/c1-12-9(2-4-11-12)17(15,16)13-6-3-8(14)10-5-7-13/h2,4H,3,5-7H2,1H3,(H,10,14)
InChIKeyOUKSAUKHZUCOJA-UHFFFAOYSA-N
MW258.30 g/mol
LogP-1.07
Rot. Bonds2

About 1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one

1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one (PubChem CID 113443979) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one
PubChem CID113443979
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one
SMILESCn1nccc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H14N4O3S/c1-12-9(2-4-11-12)17(15,16)13-6-3-8(14)10-5-7-13/h2,4H,3,5-7H2,1H3,(H,10,14)
InChIKeyOUKSAUKHZUCOJA-UHFFFAOYSA-N
XLogP-1.07
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]piperazine hydrochloride
CID 122571880
(7S)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one
CID 124740447
N-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide
CID 125442551
N-[(3S)-1-(2-methylpropanoyl)piperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide
CID 164629019
(3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one
CID 164634207
2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide
CID 137512695
2-[3-[Difluoromethyl(methyl)sulfamoyl]pyrazol-1-yl]acetamide
CID 140237925
2,2,2-trifluoro-N-[2-[3-(methylsulfamoyl)pyrazol-1-yl]ethyl]acetamide
CID 153637080
1-(2-Methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one
CID 121532404
(7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one
CID 124740446
3-(Aminosulfonyl)-N,N-dimethyl-1H-pyrazole-1-acetamide
CID 137499495
3-(Aminosulfonyl)-N-methyl-1H-pyrazole-1-acetamide
CID 137499505

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one (CID 113443979) is 1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one is Cn1nccc1S(=O)(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is OUKSAUKHZUCOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-12-9(2-4-11-12)17(15,16)13-6-3-8(14)10-5-7-13/h2,4H,3,5-7H2,1H3,(H,10,14).
What are the key properties of 1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one?
1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 258.30 g/mol, XLogP of -1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 113443979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).