(2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid

C17H22N2O4S — CID 175283296

IUPAC(2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid
SMILESC[C@@](CCCCn1cc(-c2ccccc2)cn1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C17H22N2O4S/c1-17(16(20)21,24(2,22)23)10-6-7-11-19-13-15(12-18-19)14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyLGOQZYYHIDMAMF-QGZVFWFLSA-N
MW350.44 g/mol
LogP2.61
Rot. Bonds8

About (2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid

(2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid (PubChem CID 175283296) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid
PubChem CID175283296
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid
SMILESC[C@@](CCCCn1cc(-c2ccccc2)cn1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C17H22N2O4S/c1-17(16(20)21,24(2,22)23)10-6-7-11-19-13-15(12-18-19)14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyLGOQZYYHIDMAMF-QGZVFWFLSA-N
XLogP2.61
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid
CID 70817707
2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid
CID 106714171
1-(3-methylsulfonylpropyl)-4-phenylpyrazole
CID 23594763
5-(4-phenylpyrazol-1-yl)pentan-2-one
CID 55113154
N-hydroxy-2-methyl-4-[4-(4-methylphenyl)pyrazol-1-yl]-2-methylsulfonylbutanamide
CID 66558303
N'-hydroxy-2,2-dimethyl-5-(4-phenylpyrazol-1-yl)pentanimidamide
CID 77063140
2,2-dimethyl-N-[2-(4-phenylpyrazol-1-yl)ethyl]propanamide
CID 121020143
10-(4-phenylpyrazol-1-yl)decan-1-amine
CID 150162722
methyl 2-methyl-2-(methylamino)-4-(4-phenylpyrazol-1-yl)butanoate
CID 62770643
(2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid
CID 70817818
5-(4-phenylpyrazol-1-yl)-N-propylpentan-1-amine
CID 62771348
1-(2-fluoroethyl)-4-phenylpyrazole
CID 23381768

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid?
The IUPAC name of (2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid (CID 175283296) is (2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid.
What is the SMILES notation for (2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid?
The canonical SMILES for (2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid is C[C@@](CCCCn1cc(-c2ccccc2)cn1)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of (2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid?
The InChIKey is LGOQZYYHIDMAMF-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-17(16(20)21,24(2,22)23)10-6-7-11-19-13-15(12-18-19)14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid?
(2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid has a molecular weight of 350.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid is sourced from PubChem (CID 175283296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).