4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione

C30H30N4O3 — CID 58358074

IUPAC4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCCCCc1c2c(=O)n(-c3ccc(OCc4ccccc4)cc3)[nH]c2cc(=O)n1CCc1ccccn1
InChIInChI=1S/C30H30N4O3/c1-2-3-12-27-29-26(20-28(35)33(27)19-17-23-11-7-8-18-31-23)32-34(30(29)36)24-13-15-25(16-14-24)37-21-22-9-5-4-6-10-22/h4-11,13-16,18,20,32H,2-3,12,17,19,21H2,1H3
InChIKeyWRIXFIYRNRHSER-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.04
Rot. Bonds10

About 4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione

4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 58358074) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID58358074
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCCCCc1c2c(=O)n(-c3ccc(OCc4ccccc4)cc3)[nH]c2cc(=O)n1CCc1ccccn1
InChIInChI=1S/C30H30N4O3/c1-2-3-12-27-29-26(20-28(35)33(27)19-17-23-11-7-8-18-31-23)32-34(30(29)36)24-13-15-25(16-14-24)37-21-22-9-5-4-6-10-22/h4-11,13-16,18,20,32H,2-3,12,17,19,21H2,1H3
InChIKeyWRIXFIYRNRHSER-UHFFFAOYSA-N
XLogP5.04
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 42537056
N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide
CID 58358038
4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 58358197
5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one
CID 135720083
4-[(4-chlorophenoxy)methyl]-2-(2-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 58358132
2-(2-chlorophenyl)-5-methyl-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 58358187
phenoxymethylbenzene;tetradecane
CID 175006528
13-hexyl-17-(4-phenylmethoxyphenyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2022114
2-methoxy-6-methyl-3-(2-pyridin-2-ylethyl)pyrimidin-4-one
CID 79375277
2-butyl-1,6-dimethyl-3-phenylmethoxypyridin-4-one
CID 10913107
6-phenylmethoxy-4-(phenylmethoxymethyl)-2-(2-pyridin-2-ylethyl)-1,2,4-triazine-3,5-dione
CID 90037047
6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione
CID 138585684

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 58358074) is 4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione is CCCCc1c2c(=O)n(-c3ccc(OCc4ccccc4)cc3)[nH]c2cc(=O)n1CCc1ccccn1.
What is the InChIKey of 4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is WRIXFIYRNRHSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-2-3-12-27-29-26(20-28(35)33(27)19-17-23-11-7-8-18-31-23)32-34(30(29)36)24-13-15-25(16-14-24)37-21-22-9-5-4-6-10-22/h4-11,13-16,18,20,32H,2-3,12,17,19,21H2,1H3.
What are the key properties of 4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 494.60 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 58358074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).