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

C13H13F3N6 — CID 135895653

IUPAC(5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1c([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cnn1C
InChIInChI=1S/C13H13F3N6/c1-7-9(6-18-21(7)2)10-3-11(13(14,15)16)22-12(20-10)8(4-17)5-19-22/h5-6,10-11,20H,3H2,1-2H3/t10-,11+/m1/s1
InChIKeyUEPXIWMXZRQHKL-MNOVXSKESA-N
MW310.28 g/mol
LogP2.46
Rot. Bonds1

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

(5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 135895653) has the molecular formula C13H13F3N6 and a molecular weight of 310.28 g/mol. Its IUPAC name is (5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name(5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID135895653
Molecular FormulaC13H13F3N6
Molecular Weight310.28 g/mol
Exact Mass310.12
IUPAC Name(5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1c([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cnn1C
InChIInChI=1S/C13H13F3N6/c1-7-9(6-18-21(7)2)10-3-11(13(14,15)16)22-12(20-10)8(4-17)5-19-22/h5-6,10-11,20H,3H2,1-2H3/t10-,11+/m1/s1
InChIKeyUEPXIWMXZRQHKL-MNOVXSKESA-N
XLogP2.46
TPSA71.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,7S)-5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136718912
5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4767719
(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786133
ethyl (5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135895667
(5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136670463
(5S,7R)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786138
(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136718939
5-(1-ethyl-5-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135851195
5-(4-bromophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2964186
(5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786207
(5R,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786206
(5R,7R)-7-(difluoromethyl)-5-(2-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786347

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of (5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 135895653) is (5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for (5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for (5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1c([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cnn1C.
What is the InChIKey of (5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is UEPXIWMXZRQHKL-MNOVXSKESA-N. The full InChI is InChI=1S/C13H13F3N6/c1-7-9(6-18-21(7)2)10-3-11(13(14,15)16)22-12(20-10)8(4-17)5-19-22/h5-6,10-11,20H,3H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
(5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 310.28 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 135895653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).