1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone

C22H20N4O2S — CID 4193530

IUPAC1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2ncccn2)cc1
InChIInChI=1S/C22H20N4O2S/c1-28-18-10-8-17(9-11-18)20-14-19(16-6-3-2-4-7-16)25-26(20)21(27)15-29-22-23-12-5-13-24-22/h2-13,20H,14-15H2,1H3
InChIKeyMMUAUBALVYHPDB-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.96
Rot. Bonds6

About 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone

1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 4193530) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID4193530
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2ncccn2)cc1
InChIInChI=1S/C22H20N4O2S/c1-28-18-10-8-17(9-11-18)20-14-19(16-6-3-2-4-7-16)25-26(20)21(27)15-29-22-23-12-5-13-24-22/h2-13,20H,14-15H2,1H3
InChIKeyMMUAUBALVYHPDB-UHFFFAOYSA-N
XLogP3.96
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 4193530) is 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2ncccn2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is MMUAUBALVYHPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-28-18-10-8-17(9-11-18)20-14-19(16-6-3-2-4-7-16)25-26(20)21(27)15-29-22-23-12-5-13-24-22/h2-13,20H,14-15H2,1H3.
What are the key properties of 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 404.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 4193530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).