2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid

C15H18N2O4S — CID 67606723

IUPAC2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(S(C)(=O)=O)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C15H18N2O4S/c1-10-14(8-15(18)19)11(2)17(16-10)9-12-4-6-13(7-5-12)22(3,20)21/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyDOOFBXKBHSGNPY-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.58
Rot. Bonds5

About 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid (PubChem CID 67606723) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid
PubChem CID67606723
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(S(C)(=O)=O)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C15H18N2O4S/c1-10-14(8-15(18)19)11(2)17(16-10)9-12-4-6-13(7-5-12)22(3,20)21/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyDOOFBXKBHSGNPY-UHFFFAOYSA-N
XLogP1.58
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid (CID 67606723) is 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(S(C)(=O)=O)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid?
The InChIKey is DOOFBXKBHSGNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-10-14(8-15(18)19)11(2)17(16-10)9-12-4-6-13(7-5-12)22(3,20)21/h4-7H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid has a molecular weight of 322.39 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 67606723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).