4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one

C12H9F3N6O2 — CID 146109171

IUPAC4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
SMILESCn1nc(C(F)(F)F)cc1Cn1c(-c2ncccn2)noc1=O
InChIInChI=1S/C12H9F3N6O2/c1-20-7(5-8(18-20)12(13,14)15)6-21-10(19-23-11(21)22)9-16-3-2-4-17-9/h2-5H,6H2,1H3
InChIKeySBUZRVPBCPNPHV-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.09
Rot. Bonds3

About 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one

4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one (PubChem CID 146109171) has the molecular formula C12H9F3N6O2 and a molecular weight of 326.24 g/mol. Its IUPAC name is 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
PubChem CID146109171
Molecular FormulaC12H9F3N6O2
Molecular Weight326.24 g/mol
Exact Mass326.07
IUPAC Name4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
SMILESCn1nc(C(F)(F)F)cc1Cn1c(-c2ncccn2)noc1=O
InChIInChI=1S/C12H9F3N6O2/c1-20-7(5-8(18-20)12(13,14)15)6-21-10(19-23-11(21)22)9-16-3-2-4-17-9/h2-5H,6H2,1H3
InChIKeySBUZRVPBCPNPHV-UHFFFAOYSA-N
XLogP1.09
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one (CID 146109171) is 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one is Cn1nc(C(F)(F)F)cc1Cn1c(-c2ncccn2)noc1=O.
What is the InChIKey of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The InChIKey is SBUZRVPBCPNPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6O2/c1-20-7(5-8(18-20)12(13,14)15)6-21-10(19-23-11(21)22)9-16-3-2-4-17-9/h2-5H,6H2,1H3.
What are the key properties of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one has a molecular weight of 326.24 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 146109171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).