2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C20H19FN6S — CID 60592048

IUPAC2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3nn(-c4ccc(F)cc4)c4c3CCC4)nc2n1
InChIInChI=1S/C20H19FN6S/c1-12-10-13(2)26-19(22-12)23-20(25-26)28-11-17-16-4-3-5-18(16)27(24-17)15-8-6-14(21)7-9-15/h6-10H,3-5,11H2,1-2H3
InChIKeyOBAAKCLITMXXTL-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.85
Rot. Bonds4

About 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 60592048) has the molecular formula C20H19FN6S and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID60592048
Molecular FormulaC20H19FN6S
Molecular Weight394.48 g/mol
Exact Mass394.14
IUPAC Name2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3nn(-c4ccc(F)cc4)c4c3CCC4)nc2n1
InChIInChI=1S/C20H19FN6S/c1-12-10-13(2)26-19(22-12)23-20(25-26)28-11-17-16-4-3-5-18(16)27(24-17)15-8-6-14(21)7-9-15/h6-10H,3-5,11H2,1-2H3
InChIKeyOBAAKCLITMXXTL-UHFFFAOYSA-N
XLogP3.85
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 60592048) is 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCc3nn(-c4ccc(F)cc4)c4c3CCC4)nc2n1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is OBAAKCLITMXXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6S/c1-12-10-13(2)26-19(22-12)23-20(25-26)28-11-17-16-4-3-5-18(16)27(24-17)15-8-6-14(21)7-9-15/h6-10H,3-5,11H2,1-2H3.
What are the key properties of 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 394.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 60592048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).