(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate

C29H24N2O3S — CID 5071443

IUPAC(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate
SMILESCCOc1ccc2ccccc2c1C(=O)Oc1c(Sc2ccccc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C29H24N2O3S/c1-3-33-25-19-18-21-12-10-11-17-24(21)26(25)29(32)34-28-27(35-23-15-8-5-9-16-23)20(2)30-31(28)22-13-6-4-7-14-22/h4-19H,3H2,1-2H3
InChIKeyWWLZPFGYYQGSOQ-UHFFFAOYSA-N
MW480.59 g/mol
LogP7.10
Rot. Bonds7

About (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate

(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate (PubChem CID 5071443) has the molecular formula C29H24N2O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate.

Molecular Properties

Compound Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate
PubChem CID5071443
Molecular FormulaC29H24N2O3S
Molecular Weight480.59 g/mol
Exact Mass480.15
IUPAC Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate
SMILESCCOc1ccc2ccccc2c1C(=O)Oc1c(Sc2ccccc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C29H24N2O3S/c1-3-33-25-19-18-21-12-10-11-17-24(21)26(25)29(32)34-28-27(35-23-15-8-5-9-16-23)20(2)30-31(28)22-13-6-4-7-14-22/h4-19H,3H2,1-2H3
InChIKeyWWLZPFGYYQGSOQ-UHFFFAOYSA-N
XLogP7.10
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate?
The IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate (CID 5071443) is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate.
What is the SMILES notation for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate?
The canonical SMILES for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate is CCOc1ccc2ccccc2c1C(=O)Oc1c(Sc2ccccc2)c(C)nn1-c1ccccc1.
What is the InChIKey of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate?
The InChIKey is WWLZPFGYYQGSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3S/c1-3-33-25-19-18-21-12-10-11-17-24(21)26(25)29(32)34-28-27(35-23-15-8-5-9-16-23)20(2)30-31(28)22-13-6-4-7-14-22/h4-19H,3H2,1-2H3.
What are the key properties of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate?
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate is sourced from PubChem (CID 5071443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).