(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C9H9F3N4 — CID 135827663

IUPAC(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC[C@H]1C[C@H](C(F)(F)F)n2ncc(C#N)c2N1
InChIInChI=1S/C9H9F3N4/c1-5-2-7(9(10,11)12)16-8(15-5)6(3-13)4-14-16/h4-5,7,15H,2H2,1H3/t5-,7+/m0/s1
InChIKeySTXCXNZYLFKKMF-CAHLUQPWSA-N
MW230.19 g/mol
LogP2.06
Rot. Bonds

About (5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 135827663) has the molecular formula C9H9F3N4 and a molecular weight of 230.19 g/mol. Its IUPAC name is (5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID135827663
Molecular FormulaC9H9F3N4
Molecular Weight230.19 g/mol
Exact Mass230.08
IUPAC Name(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC[C@H]1C[C@H](C(F)(F)F)n2ncc(C#N)c2N1
InChIInChI=1S/C9H9F3N4/c1-5-2-7(9(10,11)12)16-8(15-5)6(3-13)4-14-16/h4-5,7,15H,2H2,1H3/t5-,7+/m0/s1
InChIKeySTXCXNZYLFKKMF-CAHLUQPWSA-N
XLogP2.06
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo(1,5-a)pyrimidine
CID 135624510
3,5-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 136837497
5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 137199621
5-Methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4767335
7-(Difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4773137
5-Cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4773363
5,7-Bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-A]pyrimidin-3-YL cyanide
CID 4773457
5-Amino-1-(4,4-difluorocyclohexyl)-1h-pyrazole-4-carbonitrile
CID 58416683
N,1-dipentyl-4-(trifluoromethyl)pyrazol-5-amine
CID 70408080
4-methyl-2-N-[4-methyl-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
CID 131984439
3-Methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 136837506
1-(4,4-Difluorocyclohexyl)-4,7-dihydropyrazolo[5,4-d]pyrimidine
CID 137100393

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of (5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 135827663) is (5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for (5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for (5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is C[C@H]1C[C@H](C(F)(F)F)n2ncc(C#N)c2N1.
What is the InChIKey of (5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is STXCXNZYLFKKMF-CAHLUQPWSA-N. The full InChI is InChI=1S/C9H9F3N4/c1-5-2-7(9(10,11)12)16-8(15-5)6(3-13)4-14-16/h4-5,7,15H,2H2,1H3/t5-,7+/m0/s1.
What are the key properties of (5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 230.19 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 135827663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).