[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate

C17H17N2O2S- — CID 174449441

IUPAC[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate
SMILESCC1=NN(c2ccccc2)C(c2ccc(CS(=O)[O-])cc2)C1
InChIInChI=1S/C17H18N2O2S/c1-13-11-17(19(18-13)16-5-3-2-4-6-16)15-9-7-14(8-10-15)12-22(20)21/h2-10,17H,11-12H2,1H3,(H,20,21)/p-1
InChIKeyARZZGEZBNFHWCA-UHFFFAOYSA-M
MW313.40 g/mol
LogP3.39
Rot. Bonds4

About [4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate

[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate (PubChem CID 174449441) has the molecular formula C17H17N2O2S- and a molecular weight of 313.40 g/mol. Its IUPAC name is [4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate
PubChem CID174449441
Molecular FormulaC17H17N2O2S-
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate
SMILESCC1=NN(c2ccccc2)C(c2ccc(CS(=O)[O-])cc2)C1
InChIInChI=1S/C17H18N2O2S/c1-13-11-17(19(18-13)16-5-3-2-4-6-16)15-9-7-14(8-10-15)12-22(20)21/h2-10,17H,11-12H2,1H3,(H,20,21)/p-1
InChIKeyARZZGEZBNFHWCA-UHFFFAOYSA-M
XLogP3.39
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-methyl-2,3-diphenyl-3,4-dihydropyrazole
CID 684236
(3S)-3-(4-chlorophenyl)-5-methyl-2-phenyl-3,4-dihydropyrazole
CID 102160984
[4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate
CID 174449455
(3S)-3-(3-fluorophenyl)-5-methyl-2-phenyl-3,4-dihydropyrazole
CID 102160988
2,3-bis(4-chlorophenyl)-5-methyl-3,4-dihydropyrazole
CID 135029399
(3S)-2-(4-fluorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
CID 44632375
3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 71408472
(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-amine
CID 92982843
5-methyl-3-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]-1H-pyrazole
CID 40713714
sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
CID 24844262
4-[5-(4-hydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 166624752
3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 54544845

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate?
The IUPAC name of [4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate (CID 174449441) is [4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate.
What is the SMILES notation for [4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate?
The canonical SMILES for [4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate is CC1=NN(c2ccccc2)C(c2ccc(CS(=O)[O-])cc2)C1.
What is the InChIKey of [4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate?
The InChIKey is ARZZGEZBNFHWCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N2O2S/c1-13-11-17(19(18-13)16-5-3-2-4-6-16)15-9-7-14(8-10-15)12-22(20)21/h2-10,17H,11-12H2,1H3,(H,20,21)/p-1.
What are the key properties of [4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate?
[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate has a molecular weight of 313.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenyl]methanesulfinate is sourced from PubChem (CID 174449441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).