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

C28H30N6O — CID 177002067

IUPAC3-[(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
SMILESCc1ccc(C#N)cc1-c1nn2c(c1-c1ccncc1)CN(C(=O)/C=C/CN(C)C)[C@@H](C1CC1)C2
InChIInChI=1S/C28H30N6O/c1-19-6-7-20(16-29)15-23(19)28-27(22-10-12-30-13-11-22)25-17-33(26(35)5-4-14-32(2)3)24(21-8-9-21)18-34(25)31-28/h4-7,10-13,15,21,24H,8-9,14,17-18H2,1-3H3/b5-4+/t24-/m1/s1
InChIKeyBAUGAEJCWYHSNP-MCCBOCGNSA-N
MW466.59 g/mol
LogP4.03
Rot. Bonds6

About 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

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 (PubChem CID 177002067) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID177002067
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name3-[(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
SMILESCc1ccc(C#N)cc1-c1nn2c(c1-c1ccncc1)CN(C(=O)/C=C/CN(C)C)[C@@H](C1CC1)C2
InChIInChI=1S/C28H30N6O/c1-19-6-7-20(16-29)15-23(19)28-27(22-10-12-30-13-11-22)25-17-33(26(35)5-4-14-32(2)3)24(21-8-9-21)18-34(25)31-28/h4-7,10-13,15,21,24H,8-9,14,17-18H2,1-3H3/b5-4+/t24-/m1/s1
InChIKeyBAUGAEJCWYHSNP-MCCBOCGNSA-N
XLogP4.03
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C#N)cc1-c1nn2c(c1-c1ccncc1)CN(C(=O)/C=C/CN(C)C)[C@@H](C1CC1)C2.
What is the InChIKey of 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?
The InChIKey is BAUGAEJCWYHSNP-MCCBOCGNSA-N. The full InChI is InChI=1S/C28H30N6O/c1-19-6-7-20(16-29)15-23(19)28-27(22-10-12-30-13-11-22)25-17-33(26(35)5-4-14-32(2)3)24(21-8-9-21)18-34(25)31-28/h4-7,10-13,15,21,24H,8-9,14,17-18H2,1-3H3/b5-4+/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 466.59 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177002067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).