2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid

C12H19N3O5S — CID 166239342

IUPAC2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid
SMILESCC(C)n1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cn1
InChIInChI=1S/C12H19N3O5S/c1-9(2)15-8-11(6-13-15)21(18,19)14-3-4-20-10(7-14)5-12(16)17/h6,8-10H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyHCTPBTZWWKLOQT-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.33
Rot. Bonds5

About 2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid

2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid (PubChem CID 166239342) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid
PubChem CID166239342
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid
SMILESCC(C)n1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cn1
InChIInChI=1S/C12H19N3O5S/c1-9(2)15-8-11(6-13-15)21(18,19)14-3-4-20-10(7-14)5-12(16)17/h6,8-10H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyHCTPBTZWWKLOQT-UHFFFAOYSA-N
XLogP0.33
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid
CID 81193748
2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine
CID 81212095
2-[4-(3,4-difluorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433225
2-[4-(3-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433238
2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 106605509
methyl 2-[4-(benzenesulfonyl)morpholin-2-yl]acetate
CID 79771144
2-[4-(2-cyanomorpholin-4-yl)sulfonylpyrazol-1-yl]acetic acid
CID 79675332
2-[4-(dimethylsulfamoyl)morpholin-2-yl]acetic acid
CID 66435370
2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433224
2-[4-(1-cyanopropylsulfonyl)morpholin-2-yl]acetic acid
CID 66433232
2-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
CID 55105621
(2S)-4-(1-methylpyrazol-4-yl)sulfonyl-2-phenylmorpholine
CID 96545659

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid (CID 166239342) is 2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid is CC(C)n1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cn1.
What is the InChIKey of 2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid?
The InChIKey is HCTPBTZWWKLOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-9(2)15-8-11(6-13-15)21(18,19)14-3-4-20-10(7-14)5-12(16)17/h6,8-10H,3-5,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid?
2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid has a molecular weight of 317.37 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid is sourced from PubChem (CID 166239342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).