methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate

C21H25N3O3 — CID 169419411

IUPACmethyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)Nc3c2c(C)nn3C2CCCCC2)cc1
InChIInChI=1S/C21H25N3O3/c1-13-19-17(14-8-10-15(11-9-14)21(26)27-2)12-18(25)22-20(19)24(23-13)16-6-4-3-5-7-16/h8-11,16-17H,3-7,12H2,1-2H3,(H,22,25)
InChIKeyBRDLXNIALZHRAT-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.96
Rot. Bonds3

About methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate

methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate (PubChem CID 169419411) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate
PubChem CID169419411
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)Nc3c2c(C)nn3C2CCCCC2)cc1
InChIInChI=1S/C21H25N3O3/c1-13-19-17(14-8-10-15(11-9-14)21(26)27-2)12-18(25)22-20(19)24(23-13)16-6-4-3-5-7-16/h8-11,16-17H,3-7,12H2,1-2H3,(H,22,25)
InChIKeyBRDLXNIALZHRAT-UHFFFAOYSA-N
XLogP3.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate with MolForge

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Related Compounds

4-[(4R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136887411
methyl 4-[(4R)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
CID 136916847
1-cyclohexyl-4-(2-fluoro-5-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169420520
methyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate
CID 136854160
4-[(4S)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136861074
(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887344
methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate
CID 95390141
(4S)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887238
(4R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(4-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887557
4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
CID 135632414
4-(3-chloro-4-hydroxyphenyl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632932
(4S)-4-(4-cyclopentyloxyphenyl)-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826138

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate?
The IUPAC name of methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate (CID 169419411) is methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate.
What is the SMILES notation for methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate?
The canonical SMILES for methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate is COC(=O)c1ccc(C2CC(=O)Nc3c2c(C)nn3C2CCCCC2)cc1.
What is the InChIKey of methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate?
The InChIKey is BRDLXNIALZHRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13-19-17(14-8-10-15(11-9-14)21(26)27-2)12-18(25)22-20(19)24(23-13)16-6-4-3-5-7-16/h8-11,16-17H,3-7,12H2,1-2H3,(H,22,25).
What are the key properties of methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate?
methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate has a molecular weight of 367.45 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate is sourced from PubChem (CID 169419411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).