(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

C24H26ClN5O — CID 170327422

IUPAC(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
SMILESC[C@@H]1Cn2nc(-c3ccc(Cl)cc3)c(-c3ccncc3)c2CN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C24H26ClN5O/c1-17-15-30-21(16-29(17)22(31)5-4-14-28(2)3)23(18-10-12-26-13-11-18)24(27-30)19-6-8-20(25)9-7-19/h4-13,17H,14-16H2,1-3H3/b5-4+/t17-/m1/s1
InChIKeyVESQHEYOWDSWJT-LAQIPUCWSA-N
MW435.96 g/mol
LogP4.11
Rot. Bonds5

About (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

(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 (PubChem CID 170327422) has the molecular formula C24H26ClN5O and a molecular weight of 435.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170327422
Molecular FormulaC24H26ClN5O
Molecular Weight435.96 g/mol
Exact Mass435.18
IUPAC Name(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
SMILESC[C@@H]1Cn2nc(-c3ccc(Cl)cc3)c(-c3ccncc3)c2CN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C24H26ClN5O/c1-17-15-30-21(16-29(17)22(31)5-4-14-28(2)3)23(18-10-12-26-13-11-18)24(27-30)19-6-8-20(25)9-7-19/h4-13,17H,14-16H2,1-3H3/b5-4+/t17-/m1/s1
InChIKeyVESQHEYOWDSWJT-LAQIPUCWSA-N
XLogP4.11
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1Cn2nc(-c3ccc(Cl)cc3)c(-c3ccncc3)c2CN1C(=O)/C=C/CN(C)C.
What is the InChIKey of (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?
The InChIKey is VESQHEYOWDSWJT-LAQIPUCWSA-N. The full InChI is InChI=1S/C24H26ClN5O/c1-17-15-30-21(16-29(17)22(31)5-4-14-28(2)3)23(18-10-12-26-13-11-18)24(27-30)19-6-8-20(25)9-7-19/h4-13,17H,14-16H2,1-3H3/b5-4+/t17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.96 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170327422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).