2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one

C10H16N2O3S — CID 70588924

IUPAC2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one
SMILESCC(C)S(=O)(=O)Cc1cc(=O)n(C2CC2)[nH]1
InChIInChI=1S/C10H16N2O3S/c1-7(2)16(14,15)6-8-5-10(13)12(11-8)9-3-4-9/h5,7,9,11H,3-4,6H2,1-2H3
InChIKeyNRHFBKOXCJEECI-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.83
Rot. Bonds4

About 2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one

2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one (PubChem CID 70588924) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one
PubChem CID70588924
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one
SMILESCC(C)S(=O)(=O)Cc1cc(=O)n(C2CC2)[nH]1
InChIInChI=1S/C10H16N2O3S/c1-7(2)16(14,15)6-8-5-10(13)12(11-8)9-3-4-9/h5,7,9,11H,3-4,6H2,1-2H3
InChIKeyNRHFBKOXCJEECI-UHFFFAOYSA-N
XLogP0.83
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one (CID 70588924) is 2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one is CC(C)S(=O)(=O)Cc1cc(=O)n(C2CC2)[nH]1.
What is the InChIKey of 2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one?
The InChIKey is NRHFBKOXCJEECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-7(2)16(14,15)6-8-5-10(13)12(11-8)9-3-4-9/h5,7,9,11H,3-4,6H2,1-2H3.
What are the key properties of 2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one?
2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one has a molecular weight of 244.32 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-(propan-2-ylsulfonylmethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 70588924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).