5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C14H15F3N6 — CID 4767379

IUPAC5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCn1cc(C2CC(C(F)(F)F)n3ncc(C#N)c3N2)c(C)n1
InChIInChI=1S/C14H15F3N6/c1-3-22-7-10(8(2)21-22)11-4-12(14(15,16)17)23-13(20-11)9(5-18)6-19-23/h6-7,11-12,20H,3-4H2,1-2H3
InChIKeyLDGBIGLMMYPUIA-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.94
Rot. Bonds2

About 5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 4767379) has the molecular formula C14H15F3N6 and a molecular weight of 324.31 g/mol. Its IUPAC name is 5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID4767379
Molecular FormulaC14H15F3N6
Molecular Weight324.31 g/mol
Exact Mass324.13
IUPAC Name5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCn1cc(C2CC(C(F)(F)F)n3ncc(C#N)c3N2)c(C)n1
InChIInChI=1S/C14H15F3N6/c1-3-22-7-10(8(2)21-22)11-4-12(14(15,16)17)23-13(20-11)9(5-18)6-19-23/h6-7,11-12,20H,3-4H2,1-2H3
InChIKeyLDGBIGLMMYPUIA-UHFFFAOYSA-N
XLogP2.94
TPSA71.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 4767379) is 5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCn1cc(C2CC(C(F)(F)F)n3ncc(C#N)c3N2)c(C)n1.
What is the InChIKey of 5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is LDGBIGLMMYPUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N6/c1-3-22-7-10(8(2)21-22)11-4-12(14(15,16)17)23-13(20-11)9(5-18)6-19-23/h6-7,11-12,20H,3-4H2,1-2H3.
What are the key properties of 5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 324.31 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 4767379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).