methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate

C19H18N2O4S — CID 69257130

IUPACmethyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]nc(-c2ccc(S(C)(=O)=O)cc2)c1Cc1ccccc1
InChIInChI=1S/C19H18N2O4S/c1-25-19(22)18-16(12-13-6-4-3-5-7-13)17(20-21-18)14-8-10-15(11-9-14)26(2,23)24/h3-11H,12H2,1-2H3,(H,20,21)
InChIKeyIGOWPPVZNCLYEB-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.86
Rot. Bonds5

About methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate

methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate (PubChem CID 69257130) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate
PubChem CID69257130
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namemethyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]nc(-c2ccc(S(C)(=O)=O)cc2)c1Cc1ccccc1
InChIInChI=1S/C19H18N2O4S/c1-25-19(22)18-16(12-13-6-4-3-5-7-13)17(20-21-18)14-8-10-15(11-9-14)26(2,23)24/h3-11H,12H2,1-2H3,(H,20,21)
InChIKeyIGOWPPVZNCLYEB-UHFFFAOYSA-N
XLogP2.86
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate
CID 69257007
methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 138558600
ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 91501788
3-(4-methylsulfonylphenyl)-1H-indazole
CID 72895811
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 171093697
methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate
CID 169284630
N-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 16799686
2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
CID 18701633
methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate
CID 66732080
5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
CID 50958608
4-[[4-[(3,5-diphenyl-1H-pyrazol-4-yl)methyl]phenyl]methyl]-3,5-diphenyl-1H-pyrazole
CID 102040642

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate (CID 69257130) is methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]nc(-c2ccc(S(C)(=O)=O)cc2)c1Cc1ccccc1.
What is the InChIKey of methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is IGOWPPVZNCLYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-25-19(22)18-16(12-13-6-4-3-5-7-13)17(20-21-18)14-8-10-15(11-9-14)26(2,23)24/h3-11H,12H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate?
methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 69257130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).