(5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C15H14F2N4O — CID 136786347

IUPAC(5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1ccccc1[C@H]1C[C@H](C(F)F)n2ncc(C#N)c2N1
InChIInChI=1S/C15H14F2N4O/c1-22-13-5-3-2-4-10(13)11-6-12(14(16)17)21-15(20-11)9(7-18)8-19-21/h2-5,8,11-12,14,20H,6H2,1H3/t11-,12-/m1/s1
InChIKeyRDENDGCXKXFYSL-VXGBXAGGSA-N
MW304.30 g/mol
LogP3.13
Rot. Bonds3

About (5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

(5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 136786347) has the molecular formula C15H14F2N4O and a molecular weight of 304.30 g/mol. Its IUPAC name is (5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name(5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID136786347
Molecular FormulaC15H14F2N4O
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name(5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1ccccc1[C@H]1C[C@H](C(F)F)n2ncc(C#N)c2N1
InChIInChI=1S/C15H14F2N4O/c1-22-13-5-3-2-4-10(13)11-6-12(14(16)17)21-15(20-11)9(7-18)8-19-21/h2-5,8,11-12,14,20H,6H2,1H3/t11-,12-/m1/s1
InChIKeyRDENDGCXKXFYSL-VXGBXAGGSA-N
XLogP3.13
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of (5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 136786347) is (5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for (5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for (5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is COc1ccccc1[C@H]1C[C@H](C(F)F)n2ncc(C#N)c2N1.
What is the InChIKey of (5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is RDENDGCXKXFYSL-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H14F2N4O/c1-22-13-5-3-2-4-10(13)11-6-12(14(16)17)21-15(20-11)9(7-18)8-19-21/h2-5,8,11-12,14,20H,6H2,1H3/t11-,12-/m1/s1.
What are the key properties of (5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
(5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 304.30 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 136786347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).