3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile

C22H19N5O — CID 170327362

IUPAC3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile
SMILESC=CC(=O)N1Cc2c(-c3ccncc3)c(-c3cccc(C#N)c3)nn2C[C@@H]1C
InChIInChI=1S/C22H19N5O/c1-3-20(28)26-14-19-21(17-7-9-24-10-8-17)22(25-27(19)13-15(26)2)18-6-4-5-16(11-18)12-23/h3-11,15H,1,13-14H2,2H3/t15-/m0/s1
InChIKeyHWVBBNJHFHCOIU-HNNXBMFYSA-N
MW369.43 g/mol
LogP3.40
Rot. Bonds3

About 3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile

3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile (PubChem CID 170327362) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile
PubChem CID170327362
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile
SMILESC=CC(=O)N1Cc2c(-c3ccncc3)c(-c3cccc(C#N)c3)nn2C[C@@H]1C
InChIInChI=1S/C22H19N5O/c1-3-20(28)26-14-19-21(17-7-9-24-10-8-17)22(25-27(19)13-15(26)2)18-6-4-5-16(11-18)12-23/h3-11,15H,1,13-14H2,2H3/t15-/m0/s1
InChIKeyHWVBBNJHFHCOIU-HNNXBMFYSA-N
XLogP3.40
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
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-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride
CID 177001789
(E)-1-[(6R)-2-(4-chlorophenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 170327422
(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-[(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
tert-butyl (6R)-2-(4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952783
1-[2-(4-methoxyphenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170328188
methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate
CID 177001969
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
(E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 170327848
3-(3-formyl-4-pyridinyl)benzonitrile
CID 59205208

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile?
The IUPAC name of 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) is 3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile is C=CC(=O)N1Cc2c(-c3ccncc3)c(-c3cccc(C#N)c3)nn2C[C@@H]1C.
What is the InChIKey of 3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile?
The InChIKey is HWVBBNJHFHCOIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19N5O/c1-3-20(28)26-14-19-21(17-7-9-24-10-8-17)22(25-27(19)13-15(26)2)18-6-4-5-16(11-18)12-23/h3-11,15H,1,13-14H2,2H3/t15-/m0/s1.
What are the key properties of 3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile?
3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile has a molecular weight of 369.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 170327362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).