5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid

C14H15N3O3S — CID 116629893

IUPAC5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCC(=O)Nc1ccc(SCc2c(C(=O)O)cnn2C)cc1
InChIInChI=1S/C14H15N3O3S/c1-9(18)16-10-3-5-11(6-4-10)21-8-13-12(14(19)20)7-15-17(13)2/h3-7H,8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyRLAQAMDOFBHMPO-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.37
Rot. Bonds5

About 5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid

5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116629893) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116629893
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCC(=O)Nc1ccc(SCc2c(C(=O)O)cnn2C)cc1
InChIInChI=1S/C14H15N3O3S/c1-9(18)16-10-3-5-11(6-4-10)21-8-13-12(14(19)20)7-15-17(13)2/h3-7H,8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyRLAQAMDOFBHMPO-UHFFFAOYSA-N
XLogP2.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 116630122
5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630110
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629946
1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid
CID 116630073
5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630068
ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116629973
5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630108
N-[4-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]acetamide
CID 18209765
N-(4-acetamidophenyl)-5-chloro-1-methylpyrazole-4-carboxamide
CID 75538051
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630087
2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785321

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid (CID 116629893) is 5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid is CC(=O)Nc1ccc(SCc2c(C(=O)O)cnn2C)cc1.
What is the InChIKey of 5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is RLAQAMDOFBHMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9(18)16-10-3-5-11(6-4-10)21-8-13-12(14(19)20)7-15-17(13)2/h3-7H,8H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116629893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).