(5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C16H16F2N4 — CID 136786220

IUPAC(5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C#N)c3N2)cc1C
InChIInChI=1S/C16H16F2N4/c1-9-3-4-11(5-10(9)2)13-6-14(15(17)18)22-16(21-13)12(7-19)8-20-22/h3-5,8,13-15,21H,6H2,1-2H3/t13-,14-/m1/s1
InChIKeyBVCNAZAIFQRDMG-ZIAGYGMSSA-N
MW302.33 g/mol
LogP3.73
Rot. Bonds2

About (5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

(5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 136786220) has the molecular formula C16H16F2N4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name(5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID136786220
Molecular FormulaC16H16F2N4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C#N)c3N2)cc1C
InChIInChI=1S/C16H16F2N4/c1-9-3-4-11(5-10(9)2)13-6-14(15(17)18)22-16(21-13)12(7-19)8-20-22/h3-5,8,13-15,21H,6H2,1-2H3/t13-,14-/m1/s1
InChIKeyBVCNAZAIFQRDMG-ZIAGYGMSSA-N
XLogP3.73
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of (5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 136786220) is (5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for (5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for (5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C#N)c3N2)cc1C.
What is the InChIKey of (5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is BVCNAZAIFQRDMG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H16F2N4/c1-9-3-4-11(5-10(9)2)13-6-14(15(17)18)22-16(21-13)12(7-19)8-20-22/h3-5,8,13-15,21H,6H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
(5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 302.33 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 136786220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).