(E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one

C29H33N5O — CID 177001839

IUPAC(E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1Cc2c(-c3ccncc3)c(-c3cccc(C4CC4)c3)nn2C[C@@H]1C1CC1
InChIInChI=1S/C29H33N5O/c1-32(2)16-4-7-27(35)33-18-26-28(22-12-14-30-15-13-22)29(31-34(26)19-25(33)21-10-11-21)24-6-3-5-23(17-24)20-8-9-20/h3-7,12-15,17,20-21,25H,8-11,16,18-19H2,1-2H3/b7-4+/t25-/m1/s1
InChIKeyVNHREOMRQVMASM-CIFMFNLYSA-N
MW467.62 g/mol
LogP4.73
Rot. Bonds7

About (E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 177001839) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is (E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID177001839
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC Name(E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1Cc2c(-c3ccncc3)c(-c3cccc(C4CC4)c3)nn2C[C@@H]1C1CC1
InChIInChI=1S/C29H33N5O/c1-32(2)16-4-7-27(35)33-18-26-28(22-12-14-30-15-13-22)29(31-34(26)19-25(33)21-10-11-21)24-6-3-5-23(17-24)20-8-9-20/h3-7,12-15,17,20-21,25H,8-11,16,18-19H2,1-2H3/b7-4+/t25-/m1/s1
InChIKeyVNHREOMRQVMASM-CIFMFNLYSA-N
XLogP4.73
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one (CID 177001839) is (E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1Cc2c(-c3ccncc3)c(-c3cccc(C4CC4)c3)nn2C[C@@H]1C1CC1.
What is the InChIKey of (E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is VNHREOMRQVMASM-CIFMFNLYSA-N. The full InChI is InChI=1S/C29H33N5O/c1-32(2)16-4-7-27(35)33-18-26-28(22-12-14-30-15-13-22)29(31-34(26)19-25(33)21-10-11-21)24-6-3-5-23(17-24)20-8-9-20/h3-7,12-15,17,20-21,25H,8-11,16,18-19H2,1-2H3/b7-4+/t25-/m1/s1.
What are the key properties of (E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 467.62 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 177001839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).