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

C25H26N4O4S — CID 135760329

IUPAC2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc(OC)cc3)CC2c2ccc(OC)cc2)n1
InChIInChI=1S/C25H26N4O4S/c1-4-18-13-23(30)27-25(26-18)34-15-24(31)29-22(17-7-11-20(33-3)12-8-17)14-21(28-29)16-5-9-19(32-2)10-6-16/h5-13,22H,4,14-15H2,1-3H3,(H,26,27,30)
InChIKeyLRQAFSURWOXENQ-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.82
Rot. Bonds8

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

2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one (PubChem CID 135760329) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one
PubChem CID135760329
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc(OC)cc3)CC2c2ccc(OC)cc2)n1
InChIInChI=1S/C25H26N4O4S/c1-4-18-13-23(30)27-25(26-18)34-15-24(31)29-22(17-7-11-20(33-3)12-8-17)14-21(28-29)16-5-9-19(32-2)10-6-16/h5-13,22H,4,14-15H2,1-3H3,(H,26,27,30)
InChIKeyLRQAFSURWOXENQ-UHFFFAOYSA-N
XLogP3.82
TPSA96.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135931483
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072458
2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
CID 136630447
1-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 41072501
6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136910593
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7092205
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 7689315
2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 136630500
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
CID 40550554
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4884205
1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone
CID 5219800

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one (CID 135760329) is 2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc(OC)cc3)CC2c2ccc(OC)cc2)n1.
What is the InChIKey of 2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is LRQAFSURWOXENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-4-18-13-23(30)27-25(26-18)34-15-24(31)29-22(17-7-11-20(33-3)12-8-17)14-21(28-29)16-5-9-19(32-2)10-6-16/h5-13,22H,4,14-15H2,1-3H3,(H,26,27,30).
What are the key properties of 2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one?
2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 478.57 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135760329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).