5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid

C15H18N2O3S — CID 116632556

IUPAC5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1cc(C)cc(CS(=O)Cc2c(C(=O)O)cnn2C)c1
InChIInChI=1S/C15H18N2O3S/c1-10-4-11(2)6-12(5-10)8-21(20)9-14-13(15(18)19)7-16-17(14)3/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyNLJCDPGNGNQOHW-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.18
Rot. Bonds5

About 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid

5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116632556) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116632556
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1cc(C)cc(CS(=O)Cc2c(C(=O)O)cnn2C)c1
InChIInChI=1S/C15H18N2O3S/c1-10-4-11(2)6-12(5-10)8-21(20)9-14-13(15(18)19)7-16-17(14)3/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyNLJCDPGNGNQOHW-UHFFFAOYSA-N
XLogP2.18
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632557
1-methyl-5-[(4-methylpyrazol-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630240
5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630697
5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632519
1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 116629642
1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629519
1-methyl-5-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
CID 82294230
1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid
CID 116630442
5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 14747589
1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631806

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid (CID 116632556) is 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid is Cc1cc(C)cc(CS(=O)Cc2c(C(=O)O)cnn2C)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is NLJCDPGNGNQOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10-4-11(2)6-12(5-10)8-21(20)9-14-13(15(18)19)7-16-17(14)3/h4-7H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 306.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116632556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).