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

C15H18N2O4S — CID 70817707

IUPAC(2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid
SMILESC[C@@](CCn1cc(-c2ccccc2)cn1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C15H18N2O4S/c1-15(14(18)19,22(2,20)21)8-9-17-11-13(10-16-17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyFDDFIZZLPXKJHZ-OAHLLOKOSA-N
MW322.39 g/mol
LogP1.83
Rot. Bonds6

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

(2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid (PubChem CID 70817707) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid
PubChem CID70817707
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid
SMILESC[C@@](CCn1cc(-c2ccccc2)cn1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C15H18N2O4S/c1-15(14(18)19,22(2,20)21)8-9-17-11-13(10-16-17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyFDDFIZZLPXKJHZ-OAHLLOKOSA-N
XLogP1.83
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid?
The IUPAC name of (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid (CID 70817707) is (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid?
The canonical SMILES for (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid is C[C@@](CCn1cc(-c2ccccc2)cn1)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid?
The InChIKey is FDDFIZZLPXKJHZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-15(14(18)19,22(2,20)21)8-9-17-11-13(10-16-17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)/t15-/m1/s1.
What are the key properties of (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid?
(2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid has a molecular weight of 322.39 g/mol, XLogP of 1.83, 6 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-4-(4-phenylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 70817707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).