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

C15H14F2N4 — CID 136786207

IUPAC(5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C#N)c3N2)cc1
InChIInChI=1S/C15H14F2N4/c1-9-2-4-10(5-3-9)12-6-13(14(16)17)21-15(20-12)11(7-18)8-19-21/h2-5,8,12-14,20H,6H2,1H3/t12-,13-/m0/s1
InChIKeyWWHORDBQQHWBOB-STQMWFEESA-N
MW288.30 g/mol
LogP3.43
Rot. Bonds2

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

(5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 136786207) has the molecular formula C15H14F2N4 and a molecular weight of 288.30 g/mol. Its IUPAC name is (5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name(5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID136786207
Molecular FormulaC15H14F2N4
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C#N)c3N2)cc1
InChIInChI=1S/C15H14F2N4/c1-9-2-4-10(5-3-9)12-6-13(14(16)17)21-15(20-12)11(7-18)8-19-21/h2-5,8,12-14,20H,6H2,1H3/t12-,13-/m0/s1
InChIKeyWWHORDBQQHWBOB-STQMWFEESA-N
XLogP3.43
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786206
(5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786255
(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786215
(5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786220
(5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786347
(5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136670463
[(5R,7R)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 1151914
(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786133
(5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1151976
5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4767719
(5S,7R)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786138
(5S,7R)-7-(difluoromethyl)-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 996820

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of (5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 136786207) is (5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for (5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for (5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-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)cc1.
What is the InChIKey of (5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is WWHORDBQQHWBOB-STQMWFEESA-N. The full InChI is InChI=1S/C15H14F2N4/c1-9-2-4-10(5-3-9)12-6-13(14(16)17)21-15(20-12)11(7-18)8-19-21/h2-5,8,12-14,20H,6H2,1H3/t12-,13-/m0/s1.
What are the key properties of (5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
(5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 288.30 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 136786207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).