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

C15H13F3N4O — CID 136786133

IUPAC(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1
InChIInChI=1S/C15H13F3N4O/c1-23-11-4-2-9(3-5-11)12-6-13(15(16,17)18)22-14(21-12)10(7-19)8-20-22/h2-5,8,12-13,21H,6H2,1H3/t12-,13-/m1/s1
InChIKeyWZWUBXSCFCOEJZ-CHWSQXEVSA-N
MW322.29 g/mol
LogP3.42
Rot. Bonds2

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

(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 136786133) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is (5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID136786133
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1
InChIInChI=1S/C15H13F3N4O/c1-23-11-4-2-9(3-5-11)12-6-13(15(16,17)18)22-14(21-12)10(7-19)8-20-22/h2-5,8,12-13,21H,6H2,1H3/t12-,13-/m1/s1
InChIKeyWZWUBXSCFCOEJZ-CHWSQXEVSA-N
XLogP3.42
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of (5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 136786133) is (5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for (5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for (5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1.
What is the InChIKey of (5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is WZWUBXSCFCOEJZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-23-11-4-2-9(3-5-11)12-6-13(15(16,17)18)22-14(21-12)10(7-19)8-20-22/h2-5,8,12-13,21H,6H2,1H3/t12-,13-/m1/s1.
What are the key properties of (5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 322.29 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 136786133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).