3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one

C25H20ClN3O3 — CID 108725900

IUPAC3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(/C=C/C(=O)N3CCc4[nH]nc(-c5cccc(Cl)c5)c4C3)c(=O)c2c1
InChIInChI=1S/C25H20ClN3O3/c1-15-5-7-22-19(11-15)25(31)17(14-32-22)6-8-23(30)29-10-9-21-20(13-29)24(28-27-21)16-3-2-4-18(26)12-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,27,28)/b8-6+
InChIKeyUWIYRQFFAPEFMX-SOFGYWHQSA-N
MW445.91 g/mol
LogP4.74
Rot. Bonds3

About 3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one

3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one (PubChem CID 108725900) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is 3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one
PubChem CID108725900
Molecular FormulaC25H20ClN3O3
Molecular Weight445.91 g/mol
Exact Mass445.12
IUPAC Name3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(/C=C/C(=O)N3CCc4[nH]nc(-c5cccc(Cl)c5)c4C3)c(=O)c2c1
InChIInChI=1S/C25H20ClN3O3/c1-15-5-7-22-19(11-15)25(31)17(14-32-22)6-8-23(30)29-10-9-21-20(13-29)24(28-27-21)16-3-2-4-18(26)12-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,27,28)/b8-6+
InChIKeyUWIYRQFFAPEFMX-SOFGYWHQSA-N
XLogP4.74
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-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 3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one?
The IUPAC name of 3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one (CID 108725900) is 3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one.
What is the SMILES notation for 3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one?
The canonical SMILES for 3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one is Cc1ccc2occ(/C=C/C(=O)N3CCc4[nH]nc(-c5cccc(Cl)c5)c4C3)c(=O)c2c1.
What is the InChIKey of 3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one?
The InChIKey is UWIYRQFFAPEFMX-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H20ClN3O3/c1-15-5-7-22-19(11-15)25(31)17(14-32-22)6-8-23(30)29-10-9-21-20(13-29)24(28-27-21)16-3-2-4-18(26)12-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,27,28)/b8-6+.
What are the key properties of 3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one?
3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one has a molecular weight of 445.91 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]-6-methylchromen-4-one is sourced from PubChem (CID 108725900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).