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

C19H18ClN5 — CID 170328233

IUPAC3-[(6S)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride
SMILESC[C@H]1Cn2nc(-c3cccc(C#N)c3)c(-c3ccncc3)c2CN1.Cl
InChIInChI=1S/C19H17N5.ClH/c1-13-12-24-17(11-22-13)18(15-5-7-21-8-6-15)19(23-24)16-4-2-3-14(9-16)10-20;/h2-9,13,22H,11-12H2,1H3;1H/t13-;/m0./s1
InChIKeySRHRBPYLFMLFAB-ZOWNYOTGSA-N
MW351.84 g/mol
LogP3.40
Rot. Bonds2

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

3-[(6S)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride (PubChem CID 170328233) has the molecular formula C19H18ClN5 and a molecular weight of 351.84 g/mol. Its IUPAC name is 3-[(6S)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(6S)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride
PubChem CID170328233
Molecular FormulaC19H18ClN5
Molecular Weight351.84 g/mol
Exact Mass351.13
IUPAC Name3-[(6S)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride
SMILESC[C@H]1Cn2nc(-c3cccc(C#N)c3)c(-c3ccncc3)c2CN1.Cl
InChIInChI=1S/C19H17N5.ClH/c1-13-12-24-17(11-22-13)18(15-5-7-21-8-6-15)19(23-24)16-4-2-3-14(9-16)10-20;/h2-9,13,22H,11-12H2,1H3;1H/t13-;/m0./s1
InChIKeySRHRBPYLFMLFAB-ZOWNYOTGSA-N
XLogP3.40
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride?
The IUPAC name of 3-[(6S)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride (CID 170328233) is 3-[(6S)-6-methyl-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-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[(6S)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride is C[C@H]1Cn2nc(-c3cccc(C#N)c3)c(-c3ccncc3)c2CN1.Cl.
What is the InChIKey of 3-[(6S)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride?
The InChIKey is SRHRBPYLFMLFAB-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H17N5.ClH/c1-13-12-24-17(11-22-13)18(15-5-7-21-8-6-15)19(23-24)16-4-2-3-14(9-16)10-20;/h2-9,13,22H,11-12H2,1H3;1H/t13-;/m0./s1.
What are the key properties of 3-[(6S)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride?
3-[(6S)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride has a molecular weight of 351.84 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 170328233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).