1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile

C14H14F3N5O2 — CID 167846730

IUPAC1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2ccn(CCC(F)(F)F)n2)c1=O
InChIInChI=1S/C14H14F3N5O2/c1-2-20-8-10(7-18)12(23)22(13(20)24)9-11-3-5-21(19-11)6-4-14(15,16)17/h3,5,8H,2,4,6,9H2,1H3
InChIKeyUNQXXWRHDOKBHE-UHFFFAOYSA-N
MW341.29 g/mol
LogP1.10
Rot. Bonds5

About 1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile

1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile (PubChem CID 167846730) has the molecular formula C14H14F3N5O2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile
PubChem CID167846730
Molecular FormulaC14H14F3N5O2
Molecular Weight341.29 g/mol
Exact Mass341.11
IUPAC Name1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2ccn(CCC(F)(F)F)n2)c1=O
InChIInChI=1S/C14H14F3N5O2/c1-2-20-8-10(7-18)12(23)22(13(20)24)9-11-3-5-21(19-11)6-4-14(15,16)17/h3,5,8H,2,4,6,9H2,1H3
InChIKeyUNQXXWRHDOKBHE-UHFFFAOYSA-N
XLogP1.10
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile (CID 167846730) is 1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(Cc2ccn(CCC(F)(F)F)n2)c1=O.
What is the InChIKey of 1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is UNQXXWRHDOKBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O2/c1-2-20-8-10(7-18)12(23)22(13(20)24)9-11-3-5-21(19-11)6-4-14(15,16)17/h3,5,8H,2,4,6,9H2,1H3.
What are the key properties of 1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile?
1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 341.29 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 167846730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).