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

C25H25FN4O3S — CID 135931483

IUPAC5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCC(=O)N2N=C(c3ccc(OC)cc3)CC2c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C25H25FN4O3S/c1-4-20-15(2)27-25(28-24(20)32)34-14-23(31)30-22(17-5-9-18(26)10-6-17)13-21(29-30)16-7-11-19(33-3)12-8-16/h5-12,22H,4,13-14H2,1-3H3,(H,27,28,32)
InChIKeyZAWSXMLDYZSOCL-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.26
Rot. Bonds7

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

5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135931483) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is 5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135931483
Molecular FormulaC25H25FN4O3S
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC Name5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCC(=O)N2N=C(c3ccc(OC)cc3)CC2c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C25H25FN4O3S/c1-4-20-15(2)27-25(28-24(20)32)34-14-23(31)30-22(17-5-9-18(26)10-6-17)13-21(29-30)16-7-11-19(33-3)12-8-16/h5-12,22H,4,13-14H2,1-3H3,(H,27,28,32)
InChIKeyZAWSXMLDYZSOCL-UHFFFAOYSA-N
XLogP4.26
TPSA87.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one
CID 135760329
1-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 41072501
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072458
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
2-(4-ethylpiperazin-1-yl)-1-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226831
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
2-benzylsulfanyl-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072497
1-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93226712
1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46029888
2-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 92509635
2-(4-acetylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029892
5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 66488449

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 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) is 5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is CCc1c(C)nc(SCC(=O)N2N=C(c3ccc(OC)cc3)CC2c2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ZAWSXMLDYZSOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-4-20-15(2)27-25(28-24(20)32)34-14-23(31)30-22(17-5-9-18(26)10-6-17)13-21(29-30)16-7-11-19(33-3)12-8-16/h5-12,22H,4,13-14H2,1-3H3,(H,27,28,32).
What are the key properties of 5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 480.57 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135931483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).