1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one

C20H22N4O2 — CID 154856754

IUPAC1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2Cc3cnn(-c4ccccc4)c3C2)C1
InChIInChI=1S/C20H22N4O2/c1-2-19(25)22-10-6-7-15(12-22)20(26)23-13-16-11-21-24(18(16)14-23)17-8-4-3-5-9-17/h2-5,8-9,11,15H,1,6-7,10,12-14H2
InChIKeyXJIQGVFHXSUSKL-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.14
Rot. Bonds3

About 1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one

1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 154856754) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID154856754
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2Cc3cnn(-c4ccccc4)c3C2)C1
InChIInChI=1S/C20H22N4O2/c1-2-19(25)22-10-6-7-15(12-22)20(26)23-13-16-11-21-24(18(16)14-23)17-8-4-3-5-9-17/h2-5,8-9,11,15H,1,6-7,10,12-14H2
InChIKeyXJIQGVFHXSUSKL-UHFFFAOYSA-N
XLogP2.14
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-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 1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 154856754) is 1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)N2Cc3cnn(-c4ccccc4)c3C2)C1.
What is the InChIKey of 1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XJIQGVFHXSUSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-2-19(25)22-10-6-7-15(12-22)20(26)23-13-16-11-21-24(18(16)14-23)17-8-4-3-5-9-17/h2-5,8-9,11,15H,1,6-7,10,12-14H2.
What are the key properties of 1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one?
1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 350.42 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154856754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).