(3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one

C11H18N4O3S — CID 164634207

IUPAC(3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one
SMILESCC(C)[C@H]1C(=O)NCCN1S(=O)(=O)c1ccnn1C
InChIInChI=1S/C11H18N4O3S/c1-8(2)10-11(16)12-6-7-15(10)19(17,18)9-4-5-13-14(9)3/h4-5,8,10H,6-7H2,1-3H3,(H,12,16)/t10-/m0/s1
InChIKeyIHKCOTKGWLVQQO-JTQLQIEISA-N
MW286.36 g/mol
LogP-0.43
Rot. Bonds3

About (3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one

(3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one (PubChem CID 164634207) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is (3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one
PubChem CID164634207
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name(3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one
SMILESCC(C)[C@H]1C(=O)NCCN1S(=O)(=O)c1ccnn1C
InChIInChI=1S/C11H18N4O3S/c1-8(2)10-11(16)12-6-7-15(10)19(17,18)9-4-5-13-14(9)3/h4-5,8,10H,6-7H2,1-3H3,(H,12,16)/t10-/m0/s1
InChIKeyIHKCOTKGWLVQQO-JTQLQIEISA-N
XLogP-0.43
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one?
The IUPAC name of (3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one (CID 164634207) is (3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one.
What is the SMILES notation for (3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one?
The canonical SMILES for (3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one is CC(C)[C@H]1C(=O)NCCN1S(=O)(=O)c1ccnn1C.
What is the InChIKey of (3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one?
The InChIKey is IHKCOTKGWLVQQO-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-8(2)10-11(16)12-6-7-15(10)19(17,18)9-4-5-13-14(9)3/h4-5,8,10H,6-7H2,1-3H3,(H,12,16)/t10-/m0/s1.
What are the key properties of (3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one?
(3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one has a molecular weight of 286.36 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 164634207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).