1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid

C14H16N2O2S — CID 63752136

IUPAC1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid
SMILESCc1cccc(CSc2c(C(=O)O)c(C)nn2C)c1
InChIInChI=1S/C14H16N2O2S/c1-9-5-4-6-11(7-9)8-19-13-12(14(17)18)10(2)15-16(13)3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyHMCZMKZDBWXOFE-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.03
Rot. Bonds4

About 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid

1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid (PubChem CID 63752136) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid
PubChem CID63752136
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid
SMILESCc1cccc(CSc2c(C(=O)O)c(C)nn2C)c1
InChIInChI=1S/C14H16N2O2S/c1-9-5-4-6-11(7-9)8-19-13-12(14(17)18)10(2)15-16(13)3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyHMCZMKZDBWXOFE-UHFFFAOYSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 16778338
5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
CID 55241539
1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboxylic acid
CID 107758013
3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 107112680
(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine
CID 63758578
3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 63537880
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 6465462
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 115547600
furan-2-yl-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5061509
(2-methylphenyl)-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4997936
5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62771097

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid (CID 63752136) is 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid is Cc1cccc(CSc2c(C(=O)O)c(C)nn2C)c1.
What is the InChIKey of 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid?
The InChIKey is HMCZMKZDBWXOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-5-4-6-11(7-9)8-19-13-12(14(17)18)10(2)15-16(13)3/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid?
1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 63752136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).