(3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate

C18H16N2O3S — CID 102557773

IUPAC(3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate
SMILESCS(=O)Cc1cccc(C(=O)Oc2cccc(-n3cccn3)c2)c1
InChIInChI=1S/C18H16N2O3S/c1-24(22)13-14-5-2-6-15(11-14)18(21)23-17-8-3-7-16(12-17)20-10-4-9-19-20/h2-12H,13H2,1H3
InChIKeyUIJQBENOUKMGKQ-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.97
Rot. Bonds5

About (3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate

(3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate (PubChem CID 102557773) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is (3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate.

Molecular Properties

Compound Name(3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate
PubChem CID102557773
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name(3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate
SMILESCS(=O)Cc1cccc(C(=O)Oc2cccc(-n3cccn3)c2)c1
InChIInChI=1S/C18H16N2O3S/c1-24(22)13-14-5-2-6-15(11-14)18(21)23-17-8-3-7-16(12-17)20-10-4-9-19-20/h2-12H,13H2,1H3
InChIKeyUIJQBENOUKMGKQ-UHFFFAOYSA-N
XLogP2.97
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-pyrazol-1-ylphenyl) acetate
CID 67940109
(3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 154799074
2-phenylethyl 3-(methylsulfinylmethyl)benzoate
CID 134003713
N-benzyl-3-pyrazol-1-ylbenzamide
CID 110698131
N-(3-methoxyphenyl)-3-pyrazol-1-ylbenzamide
CID 110698188
3-(methylsulfinylmethyl)-N-pyridin-2-ylbenzamide
CID 46511648
N-[2-(4-methoxyphenyl)ethyl]-3-pyrazol-1-ylbenzamide
CID 110698153
ethyl 2-hydroxy-3-(3-pyrazol-1-ylphenyl)propanoate
CID 137463417
phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate
CID 54051247
3-(methylsulfinylmethyl)-N-[2-(triazol-1-yl)phenyl]benzamide
CID 75517599
[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate
CID 54351534
N-(4-methoxyphenyl)-3-pyrazol-1-ylbenzamide
CID 110698189

Frequently Asked Questions

What is the IUPAC name of (3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate?
The IUPAC name of (3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate (CID 102557773) is (3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate.
What is the SMILES notation for (3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate?
The canonical SMILES for (3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate is CS(=O)Cc1cccc(C(=O)Oc2cccc(-n3cccn3)c2)c1.
What is the InChIKey of (3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate?
The InChIKey is UIJQBENOUKMGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-24(22)13-14-5-2-6-15(11-14)18(21)23-17-8-3-7-16(12-17)20-10-4-9-19-20/h2-12H,13H2,1H3.
What are the key properties of (3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate?
(3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate has a molecular weight of 340.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrazol-1-ylphenyl) 3-(methylsulfinylmethyl)benzoate is sourced from PubChem (CID 102557773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).