5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C13H11F3N4S — CID 4767438

IUPAC5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1ccc(C2CC(C(F)(F)F)n3ncc(C#N)c3N2)s1
InChIInChI=1S/C13H11F3N4S/c1-7-2-3-10(21-7)9-4-11(13(14,15)16)20-12(19-9)8(5-17)6-18-20/h2-3,6,9,11,19H,4H2,1H3
InChIKeyBTVYRQUGPDQKAD-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.79
Rot. Bonds1

About 5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 4767438) has the molecular formula C13H11F3N4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID4767438
Molecular FormulaC13H11F3N4S
Molecular Weight312.32 g/mol
Exact Mass312.07
IUPAC Name5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1ccc(C2CC(C(F)(F)F)n3ncc(C#N)c3N2)s1
InChIInChI=1S/C13H11F3N4S/c1-7-2-3-10(21-7)9-4-11(13(14,15)16)20-12(19-9)8(5-17)6-18-20/h2-3,6,9,11,19H,4H2,1H3
InChIKeyBTVYRQUGPDQKAD-UHFFFAOYSA-N
XLogP3.79
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(butan-2-yl)-5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133829
N-isopropyl-5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3616747
5-(Thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2883886
N-(prop-2-en-1-yl)-5-(thiophen-2-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136250226
5-(5-Methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135646594
N-tert-butyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137246528
5-(5-Ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4766682
5-(5-Chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4767096
2-Methyl-5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4773204
N-[1-(5-aminothiophen-2-yl)ethenyl]-1-cyclohexyl-N'-[(Z,2E)-2-ethylidene-8,8,8-trifluoro-5-methylideneoct-3-enyl]-5-(methylideneamino)pyrazole-4-carboximidamide
CID 156315115
(5R,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 744125
(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 744126

Frequently Asked Questions

What is the IUPAC name of 5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 4767438) is 5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1ccc(C2CC(C(F)(F)F)n3ncc(C#N)c3N2)s1.
What is the InChIKey of 5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is BTVYRQUGPDQKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4S/c1-7-2-3-10(21-7)9-4-11(13(14,15)16)20-12(19-9)8(5-17)6-18-20/h2-3,6,9,11,19H,4H2,1H3.
What are the key properties of 5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 312.32 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 4767438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).