1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane

C12H22N4O2S — CID 91833748

IUPAC1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(CCCn2cccn2)CC1
InChIInChI=1S/C12H22N4O2S/c1-19(17,18)16-10-4-7-14(11-12-16)6-3-9-15-8-2-5-13-15/h2,5,8H,3-4,6-7,9-12H2,1H3
InChIKeyYMBNBWBUBIANIJ-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.24
Rot. Bonds5

About 1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane

1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane (PubChem CID 91833748) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane
PubChem CID91833748
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(CCCn2cccn2)CC1
InChIInChI=1S/C12H22N4O2S/c1-19(17,18)16-10-4-7-14(11-12-16)6-3-9-15-8-2-5-13-15/h2,5,8H,3-4,6-7,9-12H2,1H3
InChIKeyYMBNBWBUBIANIJ-UHFFFAOYSA-N
XLogP0.24
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane?
The IUPAC name of 1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane (CID 91833748) is 1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane?
The canonical SMILES for 1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane is CS(=O)(=O)N1CCCN(CCCn2cccn2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane?
The InChIKey is YMBNBWBUBIANIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-19(17,18)16-10-4-7-14(11-12-16)6-3-9-15-8-2-5-13-15/h2,5,8H,3-4,6-7,9-12H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane?
1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane has a molecular weight of 286.40 g/mol, XLogP of 0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane is sourced from PubChem (CID 91833748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).