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

C24H18ClN3O3 — CID 108726065

IUPAC3-[(E)-3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]chromen-4-one
SMILESO=C(/C=C/c1coc2ccccc2c1=O)N1CCc2[nH]nc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C24H18ClN3O3/c25-17-8-5-15(6-9-17)23-19-13-28(12-11-20(19)26-27-23)22(29)10-7-16-14-31-21-4-2-1-3-18(21)24(16)30/h1-10,14H,11-13H2,(H,26,27)/b10-7+
InChIKeyOITKOZOPXNHOSR-JXMROGBWSA-N
MW431.88 g/mol
LogP4.43
Rot. Bonds3

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

3-[(E)-3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]chromen-4-one (PubChem CID 108726065) has the molecular formula C24H18ClN3O3 and a molecular weight of 431.88 g/mol. Its IUPAC name is 3-[(E)-3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]chromen-4-one.

Molecular Properties

Compound Name3-[(E)-3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]chromen-4-one
PubChem CID108726065
Molecular FormulaC24H18ClN3O3
Molecular Weight431.88 g/mol
Exact Mass431.10
IUPAC Name3-[(E)-3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]chromen-4-one
SMILESO=C(/C=C/c1coc2ccccc2c1=O)N1CCc2[nH]nc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C24H18ClN3O3/c25-17-8-5-15(6-9-17)23-19-13-28(12-11-20(19)26-27-23)22(29)10-7-16-14-31-21-4-2-1-3-18(21)24(16)30/h1-10,14H,11-13H2,(H,26,27)/b10-7+
InChIKeyOITKOZOPXNHOSR-JXMROGBWSA-N
XLogP4.43
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 108811391
(E)-1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 108750187
1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-naphthalen-1-ylethanone
CID 108726086
(2-chlorophenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750151
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-fluorophenyl)methanone
CID 108726007
2-[4-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]isoindole-1,3-dione
CID 108750167
N-(4-chlorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121442894
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-phenoxyphenyl)methanone
CID 108725948
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-methoxyphenyl)methanone
CID 108750131
2-[4-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108750173
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 108726093

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]chromen-4-one?
The IUPAC name of 3-[(E)-3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]chromen-4-one (CID 108726065) is 3-[(E)-3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]chromen-4-one.
What is the SMILES notation for 3-[(E)-3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]chromen-4-one?
The canonical SMILES for 3-[(E)-3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]chromen-4-one is O=C(/C=C/c1coc2ccccc2c1=O)N1CCc2[nH]nc(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of 3-[(E)-3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]chromen-4-one?
The InChIKey is OITKOZOPXNHOSR-JXMROGBWSA-N. The full InChI is InChI=1S/C24H18ClN3O3/c25-17-8-5-15(6-9-17)23-19-13-28(12-11-20(19)26-27-23)22(29)10-7-16-14-31-21-4-2-1-3-18(21)24(16)30/h1-10,14H,11-13H2,(H,26,27)/b10-7+.
What are the key properties of 3-[(E)-3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]chromen-4-one?
3-[(E)-3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]chromen-4-one has a molecular weight of 431.88 g/mol, XLogP of 4.43, 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-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-oxoprop-1-enyl]chromen-4-one is sourced from PubChem (CID 108726065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).