1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone

C29H22N4OS — CID 4234105

IUPAC1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccccc12)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1
InChIInChI=1S/C29H22N4OS/c34-28(18-35-29-24-12-6-7-13-25(24)30-19-31-29)33-27(21-9-2-1-3-10-21)17-26(32-33)23-15-14-20-8-4-5-11-22(20)16-23/h1-16,19,27H,17-18H2
InChIKeyZQXJKXIMAVBKKS-UHFFFAOYSA-N
MW474.59 g/mol
LogP6.25
Rot. Bonds5

About 1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone

1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone (PubChem CID 4234105) has the molecular formula C29H22N4OS and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone
PubChem CID4234105
Molecular FormulaC29H22N4OS
Molecular Weight474.59 g/mol
Exact Mass474.15
IUPAC Name1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccccc12)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1
InChIInChI=1S/C29H22N4OS/c34-28(18-35-29-24-12-6-7-13-25(24)30-19-31-29)33-27(21-9-2-1-3-10-21)17-26(32-33)23-15-14-20-8-4-5-11-22(20)16-23/h1-16,19,27H,17-18H2
InChIKeyZQXJKXIMAVBKKS-UHFFFAOYSA-N
XLogP6.25
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone?
The IUPAC name of 1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone (CID 4234105) is 1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone.
What is the SMILES notation for 1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone?
The canonical SMILES for 1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone is O=C(CSc1ncnc2ccccc12)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1.
What is the InChIKey of 1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone?
The InChIKey is ZQXJKXIMAVBKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4OS/c34-28(18-35-29-24-12-6-7-13-25(24)30-19-31-29)33-27(21-9-2-1-3-10-21)17-26(32-33)23-15-14-20-8-4-5-11-22(20)16-23/h1-16,19,27H,17-18H2.
What are the key properties of 1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone?
1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone has a molecular weight of 474.59 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone is sourced from PubChem (CID 4234105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).