(2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one

C12H20N4O3S — CID 124506573

IUPAC(2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCCN(S(C)(=O)=O)CC1)n1cccn1
InChIInChI=1S/C12H20N4O3S/c1-11(16-8-3-5-13-16)12(17)14-6-4-7-15(10-9-14)20(2,18)19/h3,5,8,11H,4,6-7,9-10H2,1-2H3/t11-/m1/s1
InChIKeyGWCJTPRZVMRFMS-LLVKDONJSA-N
MW300.38 g/mol
LogP-0.06
Rot. Bonds3

About (2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one

(2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one (PubChem CID 124506573) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one
PubChem CID124506573
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name(2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCCN(S(C)(=O)=O)CC1)n1cccn1
InChIInChI=1S/C12H20N4O3S/c1-11(16-8-3-5-13-16)12(17)14-6-4-7-15(10-9-14)20(2,18)19/h3,5,8,11H,4,6-7,9-10H2,1-2H3/t11-/m1/s1
InChIKeyGWCJTPRZVMRFMS-LLVKDONJSA-N
XLogP-0.06
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one?
The IUPAC name of (2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one (CID 124506573) is (2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for (2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one?
The canonical SMILES for (2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one is C[C@H](C(=O)N1CCCN(S(C)(=O)=O)CC1)n1cccn1.
What is the InChIKey of (2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one?
The InChIKey is GWCJTPRZVMRFMS-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-11(16-8-3-5-13-16)12(17)14-6-4-7-15(10-9-14)20(2,18)19/h3,5,8,11H,4,6-7,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one?
(2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one has a molecular weight of 300.38 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 124506573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).