4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one

C23H19ClF2N4OS — CID 139479534

IUPAC4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccccc2)nc(SCc2[nH]nc(-c3ccc(F)c(F)c3)c2Cl)[nH]c1=O
InChIInChI=1S/C23H19ClF2N4OS/c1-2-15-18(10-13-6-4-3-5-7-13)27-23(28-22(15)31)32-12-19-20(24)21(30-29-19)14-8-9-16(25)17(26)11-14/h3-9,11H,2,10,12H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyNFTJCZAMDFEJJT-UHFFFAOYSA-N
MW472.95 g/mol
LogP5.54
Rot. Bonds7

About 4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one

4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one (PubChem CID 139479534) has the molecular formula C23H19ClF2N4OS and a molecular weight of 472.95 g/mol. Its IUPAC name is 4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
PubChem CID139479534
Molecular FormulaC23H19ClF2N4OS
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Name4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccccc2)nc(SCc2[nH]nc(-c3ccc(F)c(F)c3)c2Cl)[nH]c1=O
InChIInChI=1S/C23H19ClF2N4OS/c1-2-15-18(10-13-6-4-3-5-7-13)27-23(28-22(15)31)32-12-19-20(24)21(30-29-19)14-8-9-16(25)17(26)11-14/h3-9,11H,2,10,12H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyNFTJCZAMDFEJJT-UHFFFAOYSA-N
XLogP5.54
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one (CID 139479534) is 4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one is CCc1c(Cc2ccccc2)nc(SCc2[nH]nc(-c3ccc(F)c(F)c3)c2Cl)[nH]c1=O.
What is the InChIKey of 4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is NFTJCZAMDFEJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4OS/c1-2-15-18(10-13-6-4-3-5-7-13)27-23(28-22(15)31)32-12-19-20(24)21(30-29-19)14-8-9-16(25)17(26)11-14/h3-9,11H,2,10,12H2,1H3,(H,29,30)(H,27,28,31).
What are the key properties of 4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one?
4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 472.95 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).