[3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

C15H17F2N3O2S — CID 96547213

IUPAC[3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESCc1cc(OC(F)F)c(C(=O)N2c3ccnn3[C@H](C)C[C@H]2C)s1
InChIInChI=1S/C15H17F2N3O2S/c1-8-6-9(2)20-12(4-5-18-20)19(8)14(21)13-11(22-15(16)17)7-10(3)23-13/h4-5,7-9,15H,6H2,1-3H3/t8-,9-/m1/s1
InChIKeyRDCCVTJJDBXUSO-RKDXNWHRSA-N
MW341.38 g/mol
LogP3.85
Rot. Bonds3

About [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

[3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (PubChem CID 96547213) has the molecular formula C15H17F2N3O2S and a molecular weight of 341.38 g/mol. Its IUPAC name is [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
PubChem CID96547213
Molecular FormulaC15H17F2N3O2S
Molecular Weight341.38 g/mol
Exact Mass341.10
IUPAC Name[3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESCc1cc(OC(F)F)c(C(=O)N2c3ccnn3[C@H](C)C[C@H]2C)s1
InChIInChI=1S/C15H17F2N3O2S/c1-8-6-9(2)20-12(4-5-18-20)19(8)14(21)13-11(22-15(16)17)7-10(3)23-13/h4-5,7-9,15H,6H2,1-3H3/t8-,9-/m1/s1
InChIKeyRDCCVTJJDBXUSO-RKDXNWHRSA-N
XLogP3.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The IUPAC name of [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (CID 96547213) is [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.
What is the SMILES notation for [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The canonical SMILES for [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is Cc1cc(OC(F)F)c(C(=O)N2c3ccnn3[C@H](C)C[C@H]2C)s1.
What is the InChIKey of [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The InChIKey is RDCCVTJJDBXUSO-RKDXNWHRSA-N. The full InChI is InChI=1S/C15H17F2N3O2S/c1-8-6-9(2)20-12(4-5-18-20)19(8)14(21)13-11(22-15(16)17)7-10(3)23-13/h4-5,7-9,15H,6H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
[3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone has a molecular weight of 341.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is sourced from PubChem (CID 96547213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).