2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid

C19H20N2O3S — CID 118112485

IUPAC2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid
SMILESCc1cccc(Cc2ccc(S(=O)(=O)O)c(-n3nc(C)cc3C)c2)c1
InChIInChI=1S/C19H20N2O3S/c1-13-5-4-6-16(9-13)11-17-7-8-19(25(22,23)24)18(12-17)21-15(3)10-14(2)20-21/h4-10,12H,11H2,1-3H3,(H,22,23,24)
InChIKeyPDTRVZPMBUNMDZ-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.64
Rot. Bonds4

About 2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid

2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid (PubChem CID 118112485) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid
PubChem CID118112485
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid
SMILESCc1cccc(Cc2ccc(S(=O)(=O)O)c(-n3nc(C)cc3C)c2)c1
InChIInChI=1S/C19H20N2O3S/c1-13-5-4-6-16(9-13)11-17-7-8-19(25(22,23)24)18(12-17)21-15(3)10-14(2)20-21/h4-10,12H,11H2,1-3H3,(H,22,23,24)
InChIKeyPDTRVZPMBUNMDZ-UHFFFAOYSA-N
XLogP3.64
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylphenyl)-3,5-dimethylpyrazole
CID 39240354
1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole
CID 106765700
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
1-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-(3-methylphenyl)propan-1-one
CID 132543233
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
1,2-dimethyl-4-[(3-methylphenyl)methyl]benzene
CID 20706895
(3-methylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305390
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-methylbenzenesulfonamide
CID 90539225
2-(3-methylphenyl)ethanesulfonic acid
CID 87590537
carbonic acid;2-(3,5-dimethylpyrazol-1-yl)phenol
CID 118510416
3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
CID 102104390
2-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]-[(3-methylphenyl)methyl]amino]ethanol
CID 167988866

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid (CID 118112485) is 2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid is Cc1cccc(Cc2ccc(S(=O)(=O)O)c(-n3nc(C)cc3C)c2)c1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid?
The InChIKey is PDTRVZPMBUNMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-5-4-6-16(9-13)11-17-7-8-19(25(22,23)24)18(12-17)21-15(3)10-14(2)20-21/h4-10,12H,11H2,1-3H3,(H,22,23,24).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid?
2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid has a molecular weight of 356.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 118112485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).