5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid

C13H14N2O3S — CID 82361584

IUPAC5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)cnn1-c1cccc(SC)c1
InChIInChI=1S/C13H14N2O3S/c1-18-8-12-11(13(16)17)7-14-15(12)9-4-3-5-10(6-9)19-2/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyDRJFCXOUNFXRQF-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.44
Rot. Bonds5

About 5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid

5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid (PubChem CID 82361584) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
PubChem CID82361584
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)cnn1-c1cccc(SC)c1
InChIInChI=1S/C13H14N2O3S/c1-18-8-12-11(13(16)17)7-14-15(12)9-4-3-5-10(6-9)19-2/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyDRJFCXOUNFXRQF-UHFFFAOYSA-N
XLogP2.44
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82365387
5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82361642
1-(3-chlorophenyl)-5-methoxypyrazole-4-carboxylic acid
CID 115069036
1-(4-hydroxy-2-methylphenyl)-5-(methoxymethyl)pyrazole-4-carboxylic acid
CID 82361555
methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
CID 94068957
5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 114797921
2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 167949331
1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid
CID 43477074
[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone
CID 164638852
1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 82361289
1-(3,4-dimethylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 82361185
1-(3-hydroxyphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361608

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid (CID 82361584) is 5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid is COCc1c(C(=O)O)cnn1-c1cccc(SC)c1.
What is the InChIKey of 5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is DRJFCXOUNFXRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-18-8-12-11(13(16)17)7-14-15(12)9-4-3-5-10(6-9)19-2/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid?
5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82361584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).