(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid

C15H24N2O4S — CID 70817727

IUPAC(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid
SMILESC[C@@](CCn1cc(C2CCCCC2)cn1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C15H24N2O4S/c1-15(14(18)19,22(2,20)21)8-9-17-11-13(10-16-17)12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyXJWHNFHLBRIBHF-OAHLLOKOSA-N
MW328.43 g/mol
LogP2.21
Rot. Bonds6

About (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid

(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid (PubChem CID 70817727) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid
PubChem CID70817727
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid
SMILESC[C@@](CCn1cc(C2CCCCC2)cn1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C15H24N2O4S/c1-15(14(18)19,22(2,20)21)8-9-17-11-13(10-16-17)12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyXJWHNFHLBRIBHF-OAHLLOKOSA-N
XLogP2.21
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid?
The IUPAC name of (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid (CID 70817727) is (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid.
What is the SMILES notation for (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid?
The canonical SMILES for (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid is C[C@@](CCn1cc(C2CCCCC2)cn1)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid?
The InChIKey is XJWHNFHLBRIBHF-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-15(14(18)19,22(2,20)21)8-9-17-11-13(10-16-17)12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3,(H,18,19)/t15-/m1/s1.
What are the key properties of (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid?
(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid has a molecular weight of 328.43 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid is sourced from PubChem (CID 70817727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).