2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C22H20N4O3S — CID 3543473

IUPAC2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C22H20N4O3S/c1-29-17-9-7-16(8-10-17)19-13-18(15-5-3-2-4-6-15)25-26(19)21(28)14-30-22-23-12-11-20(27)24-22/h2-12,19H,13-14H2,1H3,(H,23,24,27)
InChIKeyKVELPOBVYUJQEQ-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.25
Rot. Bonds6

About 2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 3543473) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID3543473
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C22H20N4O3S/c1-29-17-9-7-16(8-10-17)19-13-18(15-5-3-2-4-6-15)25-26(19)21(28)14-30-22-23-12-11-20(27)24-22/h2-12,19H,13-14H2,1H3,(H,23,24,27)
InChIKeyKVELPOBVYUJQEQ-UHFFFAOYSA-N
XLogP3.25
TPSA87.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 3543473) is 2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2nccc(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is KVELPOBVYUJQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-29-17-9-7-16(8-10-17)19-13-18(15-5-3-2-4-6-15)25-26(19)21(28)14-30-22-23-12-11-20(27)24-22/h2-12,19H,13-14H2,1H3,(H,23,24,27).
What are the key properties of 2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 420.49 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 3543473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).