3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride

C22H24ClN5 — CID 177001789

IUPAC3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride
SMILESCC(C)C[C@H]1Cn2nc(-c3cccc(C#N)c3)c(-c3ccncc3)c2CN1.Cl
InChIInChI=1S/C22H23N5.ClH/c1-15(2)10-19-14-27-20(13-25-19)21(17-6-8-24-9-7-17)22(26-27)18-5-3-4-16(11-18)12-23;/h3-9,11,15,19,25H,10,13-14H2,1-2H3;1H/t19-;/m0./s1
InChIKeySTXOQRJRBYMRIL-FYZYNONXSA-N
MW393.92 g/mol
LogP4.42
Rot. Bonds4

About 3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride

3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride (PubChem CID 177001789) has the molecular formula C22H24ClN5 and a molecular weight of 393.92 g/mol. Its IUPAC name is 3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride
PubChem CID177001789
Molecular FormulaC22H24ClN5
Molecular Weight393.92 g/mol
Exact Mass393.17
IUPAC Name3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride
SMILESCC(C)C[C@H]1Cn2nc(-c3cccc(C#N)c3)c(-c3ccncc3)c2CN1.Cl
InChIInChI=1S/C22H23N5.ClH/c1-15(2)10-19-14-27-20(13-25-19)21(17-6-8-24-9-7-17)22(26-27)18-5-3-4-16(11-18)12-23;/h3-9,11,15,19,25H,10,13-14H2,1-2H3;1H/t19-;/m0./s1
InChIKeySTXOQRJRBYMRIL-FYZYNONXSA-N
XLogP4.42
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6S)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride
CID 170328233
3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile
CID 170327362
3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile
CID 177001761
2-(3-chlorophenyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydrochloride
CID 170327857
2-(3-methoxyphenyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydrochloride
CID 170327579
2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydrochloride
CID 170567993
(E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one
CID 177001951
3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile
CID 177001799
(6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride
CID 170327971
2-(4-ethylphenyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydrochloride
CID 170327906
3-[(6S)-6-cyclopropyl-5-[(E)-4-(dimethylamino)but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-methylbenzonitrile
CID 177002067
2-(4-chloro-3-fluorophenyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydrochloride
CID 170328201

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride?
The IUPAC name of 3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride (CID 177001789) is 3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride is CC(C)C[C@H]1Cn2nc(-c3cccc(C#N)c3)c(-c3ccncc3)c2CN1.Cl.
What is the InChIKey of 3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride?
The InChIKey is STXOQRJRBYMRIL-FYZYNONXSA-N. The full InChI is InChI=1S/C22H23N5.ClH/c1-15(2)10-19-14-27-20(13-25-19)21(17-6-8-24-9-7-17)22(26-27)18-5-3-4-16(11-18)12-23;/h3-9,11,15,19,25H,10,13-14H2,1-2H3;1H/t19-;/m0./s1.
What are the key properties of 3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride?
3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 177001789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).