4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine

C20H14F2N8OS — CID 52727162

IUPAC4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESFC(F)Oc1ccc(-n2nnnc2CSc2ncnc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C20H14F2N8OS/c21-20(22)31-15-8-6-14(7-9-15)29-17(26-27-28-29)11-32-19-16-10-25-30(18(16)23-12-24-19)13-4-2-1-3-5-13/h1-10,12,20H,11H2
InChIKeyUSAZTXAOPALGAK-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.68
Rot. Bonds7

About 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine

4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 52727162) has the molecular formula C20H14F2N8OS and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID52727162
Molecular FormulaC20H14F2N8OS
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Name4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESFC(F)Oc1ccc(-n2nnnc2CSc2ncnc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C20H14F2N8OS/c21-20(22)31-15-8-6-14(7-9-15)29-17(26-27-28-29)11-32-19-16-10-25-30(18(16)23-12-24-19)13-4-2-1-3-5-13/h1-10,12,20H,11H2
InChIKeyUSAZTXAOPALGAK-UHFFFAOYSA-N
XLogP3.68
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 32793666
5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole
CID 60558977
1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole
CID 60558770
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 645916
2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 60558511
2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinoline
CID 112797709
4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 16507685
8-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinoline
CID 37133707
2-phenyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole
CID 16507589
3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38867066
S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate
CID 88782245
4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 8852385

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 52727162) is 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine is FC(F)Oc1ccc(-n2nnnc2CSc2ncnc3c2cnn3-c2ccccc2)cc1.
What is the InChIKey of 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is USAZTXAOPALGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N8OS/c21-20(22)31-15-8-6-14(7-9-15)29-17(26-27-28-29)11-32-19-16-10-25-30(18(16)23-12-24-19)13-4-2-1-3-5-13/h1-10,12,20H,11H2.
What are the key properties of 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 452.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 52727162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).