2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone

C21H21N3O2 — CID 121442780

IUPAC2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
SMILESCc1ccc(OCC(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)cc1
InChIInChI=1S/C21H21N3O2/c1-15-7-9-17(10-8-15)26-14-20(25)24-12-11-19-18(13-24)21(23-22-19)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,22,23)
InChIKeyPQPTVYAAPPDBJP-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.35
Rot. Bonds4

About 2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone

2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone (PubChem CID 121442780) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
PubChem CID121442780
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
SMILESCc1ccc(OCC(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)cc1
InChIInChI=1S/C21H21N3O2/c1-15-7-9-17(10-8-15)26-14-20(25)24-12-11-19-18(13-24)21(23-22-19)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,22,23)
InChIKeyPQPTVYAAPPDBJP-UHFFFAOYSA-N
XLogP3.35
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyrimidin-4-yloxyethanone
CID 121442732
2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile
CID 121442756
1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-phenoxybutan-1-one
CID 108750234
2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155868125
[5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite
CID 145116781
3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 145116772
[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 53185513
N,3-diphenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435107
(6-methoxy-3-pyridinyl)-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 53185464
1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(2,6-dimethylphenoxy)butan-1-one
CID 108750231
(4-phenyl-1H-imidazol-5-yl)-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 56754225
(3-hydroxy-2-pyridinyl)-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 56870256

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone (CID 121442780) is 2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone is Cc1ccc(OCC(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone?
The InChIKey is PQPTVYAAPPDBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-7-9-17(10-8-15)26-14-20(25)24-12-11-19-18(13-24)21(23-22-19)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,22,23).
What are the key properties of 2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone?
2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone has a molecular weight of 347.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 121442780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).