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

C9H14N4O3S — CID 62898950

IUPAC4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one
SMILESCn1cc(S(=O)(=O)N2CCCNC(=O)C2)cn1
InChIInChI=1S/C9H14N4O3S/c1-12-6-8(5-11-12)17(15,16)13-4-2-3-10-9(14)7-13/h5-6H,2-4,7H2,1H3,(H,10,14)
InChIKeyAWNVQSBBKUNHPB-UHFFFAOYSA-N
MW258.30 g/mol
LogP-1.07
Rot. Bonds2

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

4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one (PubChem CID 62898950) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one
PubChem CID62898950
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one
SMILESCn1cc(S(=O)(=O)N2CCCNC(=O)C2)cn1
InChIInChI=1S/C9H14N4O3S/c1-12-6-8(5-11-12)17(15,16)13-4-2-3-10-9(14)7-13/h5-6H,2-4,7H2,1H3,(H,10,14)
InChIKeyAWNVQSBBKUNHPB-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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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one?
The IUPAC name of 4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one (CID 62898950) is 4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one is Cn1cc(S(=O)(=O)N2CCCNC(=O)C2)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one?
The InChIKey is AWNVQSBBKUNHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-12-6-8(5-11-12)17(15,16)13-4-2-3-10-9(14)7-13/h5-6H,2-4,7H2,1H3,(H,10,14).
What are the key properties of 4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one?
4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-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 4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one is sourced from PubChem (CID 62898950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).