2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile

C12H11F3N6 — CID 163347826

IUPAC2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile
SMILESCCn1cc(CNc2nccc(C#N)n2)c(C(F)(F)F)n1
InChIInChI=1S/C12H11F3N6/c1-2-21-7-8(10(20-21)12(13,14)15)6-18-11-17-4-3-9(5-16)19-11/h3-4,7H,2,6H2,1H3,(H,17,18,19)
InChIKeyGLDKXTVNAXINGY-UHFFFAOYSA-N
MW296.26 g/mol
LogP2.20
Rot. Bonds4

About 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile

2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile (PubChem CID 163347826) has the molecular formula C12H11F3N6 and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile
PubChem CID163347826
Molecular FormulaC12H11F3N6
Molecular Weight296.26 g/mol
Exact Mass296.10
IUPAC Name2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile
SMILESCCn1cc(CNc2nccc(C#N)n2)c(C(F)(F)F)n1
InChIInChI=1S/C12H11F3N6/c1-2-21-7-8(10(20-21)12(13,14)15)6-18-11-17-4-3-9(5-16)19-11/h3-4,7H,2,6H2,1H3,(H,17,18,19)
InChIKeyGLDKXTVNAXINGY-UHFFFAOYSA-N
XLogP2.20
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile (CID 163347826) is 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile is CCn1cc(CNc2nccc(C#N)n2)c(C(F)(F)F)n1.
What is the InChIKey of 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile?
The InChIKey is GLDKXTVNAXINGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6/c1-2-21-7-8(10(20-21)12(13,14)15)6-18-11-17-4-3-9(5-16)19-11/h3-4,7H,2,6H2,1H3,(H,17,18,19).
What are the key properties of 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile?
2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile has a molecular weight of 296.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 163347826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).