3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid

C12H19N3O5S — CID 43544547

IUPAC3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid
SMILESCC1CN(S(=O)(=O)c2cnn(CCC(=O)O)c2)C(C)CO1
InChIInChI=1S/C12H19N3O5S/c1-9-8-20-10(2)6-15(9)21(18,19)11-5-13-14(7-11)4-3-12(16)17/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,16,17)
InChIKeyXOKOHTOYXDLGQX-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.16
Rot. Bonds5

About 3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid

3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid (PubChem CID 43544547) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid
PubChem CID43544547
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid
SMILESCC1CN(S(=O)(=O)c2cnn(CCC(=O)O)c2)C(C)CO1
InChIInChI=1S/C12H19N3O5S/c1-9-8-20-10(2)6-15(9)21(18,19)11-5-13-14(7-11)4-3-12(16)17/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,16,17)
InChIKeyXOKOHTOYXDLGQX-UHFFFAOYSA-N
XLogP0.16
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 ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine
CID 98750623
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3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid
CID 79188745
3-[4-(3-methylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid
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2-[4-(2,5-dimethylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43544549
3-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylpyrazol-1-yl]propanoic acid
CID 63606666
3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid
CID 81193748
[5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholin-2-yl]methanol
CID 81219581
4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43421867
2-[4-(3-methylmorpholin-4-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43542000
3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid
CID 106313499
2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine
CID 81211437

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid (CID 43544547) is 3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid is CC1CN(S(=O)(=O)c2cnn(CCC(=O)O)c2)C(C)CO1.
What is the InChIKey of 3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid?
The InChIKey is XOKOHTOYXDLGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-9-8-20-10(2)6-15(9)21(18,19)11-5-13-14(7-11)4-3-12(16)17/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid?
3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid has a molecular weight of 317.37 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 43544547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).