ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate

C18H16N2O2S — CID 21454039

IUPACethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(-c2ccccc2)cc1Sc1ccccc1
InChIInChI=1S/C18H16N2O2S/c1-2-22-18(21)20-17(23-15-11-7-4-8-12-15)13-16(19-20)14-9-5-3-6-10-14/h3-13H,2H2,1H3
InChIKeyHQGXABAXXLPLRH-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.71
Rot. Bonds4

About ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate

ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate (PubChem CID 21454039) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate
PubChem CID21454039
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Nameethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(-c2ccccc2)cc1Sc1ccccc1
InChIInChI=1S/C18H16N2O2S/c1-2-22-18(21)20-17(23-15-11-7-4-8-12-15)13-16(19-20)14-9-5-3-6-10-14/h3-13H,2H2,1H3
InChIKeyHQGXABAXXLPLRH-UHFFFAOYSA-N
XLogP4.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate
CID 118529532
ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate
CID 820314
ethyl 2-phenylpyrazolo[1,5-a]pyridine-5-carboxylate
CID 46223052
ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate
CID 102407022
ethyl 4-phenylsulfanylbenzoate
CID 15573904
(Z)-3-(5-methyl-3-phenylpyrazol-1-yl)-3-sulfanylprop-2-enamide
CID 145258512
ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate
CID 118479880
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2,6-diphenylpyrimidine-4-carboxylate
CID 15372800
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121
benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate
CID 12881642
methyl 2-[[2-(5-methyl-3-phenylpyrazol-1-yl)acetyl]amino]propanoate
CID 70669546

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate?
The IUPAC name of ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate (CID 21454039) is ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate is CCOC(=O)n1nc(-c2ccccc2)cc1Sc1ccccc1.
What is the InChIKey of ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate?
The InChIKey is HQGXABAXXLPLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-2-22-18(21)20-17(23-15-11-7-4-8-12-15)13-16(19-20)14-9-5-3-6-10-14/h3-13H,2H2,1H3.
What are the key properties of ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate?
ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate has a molecular weight of 324.41 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate is sourced from PubChem (CID 21454039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).