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

C29H31N7O — CID 177002075

IUPAC(E)-1-[(6S)-6-cyclopropyl-2-[3-(1H-pyrazol-5-yl)phenyl]-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(-c4ccn[nH]4)c3)nn2C[C@@H]1C1CC1
InChIInChI=1S/C29H31N7O/c1-34(2)16-4-7-27(37)35-18-26-28(21-10-13-30-14-11-21)29(33-36(26)19-25(35)20-8-9-20)23-6-3-5-22(17-23)24-12-15-31-32-24/h3-7,10-15,17,20,25H,8-9,16,18-19H2,1-2H3,(H,31,32)/b7-4+/t25-/m1/s1
InChIKeyOVBYDGUTIOIIBW-CIFMFNLYSA-N
MW493.62 g/mol
LogP4.24
Rot. Bonds7

About (E)-1-[(6S)-6-cyclopropyl-2-[3-(1H-pyrazol-5-yl)phenyl]-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-(1H-pyrazol-5-yl)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 177002075) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is (E)-1-[(6S)-6-cyclopropyl-2-[3-(1H-pyrazol-5-yl)phenyl]-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-(1H-pyrazol-5-yl)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID177002075
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name(E)-1-[(6S)-6-cyclopropyl-2-[3-(1H-pyrazol-5-yl)phenyl]-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(-c4ccn[nH]4)c3)nn2C[C@@H]1C1CC1
InChIInChI=1S/C29H31N7O/c1-34(2)16-4-7-27(37)35-18-26-28(21-10-13-30-14-11-21)29(33-36(26)19-25(35)20-8-9-20)23-6-3-5-22(17-23)24-12-15-31-32-24/h3-7,10-15,17,20,25H,8-9,16,18-19H2,1-2H3,(H,31,32)/b7-4+/t25-/m1/s1
InChIKeyOVBYDGUTIOIIBW-CIFMFNLYSA-N
XLogP4.24
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(6S)-6-cyclopropyl-2-[3-(1H-pyrazol-5-yl)phenyl]-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-(1H-pyrazol-5-yl)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one (CID 177002075) is (E)-1-[(6S)-6-cyclopropyl-2-[3-(1H-pyrazol-5-yl)phenyl]-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-(1H-pyrazol-5-yl)phenyl]-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-(1H-pyrazol-5-yl)phenyl]-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(-c4ccn[nH]4)c3)nn2C[C@@H]1C1CC1.
What is the InChIKey of (E)-1-[(6S)-6-cyclopropyl-2-[3-(1H-pyrazol-5-yl)phenyl]-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 OVBYDGUTIOIIBW-CIFMFNLYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-34(2)16-4-7-27(37)35-18-26-28(21-10-13-30-14-11-21)29(33-36(26)19-25(35)20-8-9-20)23-6-3-5-22(17-23)24-12-15-31-32-24/h3-7,10-15,17,20,25H,8-9,16,18-19H2,1-2H3,(H,31,32)/b7-4+/t25-/m1/s1.
What are the key properties of (E)-1-[(6S)-6-cyclopropyl-2-[3-(1H-pyrazol-5-yl)phenyl]-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-(1H-pyrazol-5-yl)phenyl]-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 493.62 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(6S)-6-cyclopropyl-2-[3-(1H-pyrazol-5-yl)phenyl]-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 177002075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).