7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one

C21H18FN3O2 — CID 163677452

IUPAC7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one
SMILESCc1cccc(CC(=O)CCn2c(=O)c3cn[nH]c3c3ccc(F)cc32)c1
InChIInChI=1S/C21H18FN3O2/c1-13-3-2-4-14(9-13)10-16(26)7-8-25-19-11-15(22)5-6-17(19)20-18(21(25)27)12-23-24-20/h2-6,9,11-12H,7-8,10H2,1H3,(H,23,24)
InChIKeyVPPYYOPTHPVUFQ-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.53
Rot. Bonds5

About 7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one

7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 163677452) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID163677452
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one
SMILESCc1cccc(CC(=O)CCn2c(=O)c3cn[nH]c3c3ccc(F)cc32)c1
InChIInChI=1S/C21H18FN3O2/c1-13-3-2-4-14(9-13)10-16(26)7-8-25-19-11-15(22)5-6-17(19)20-18(21(25)27)12-23-24-20/h2-6,9,11-12H,7-8,10H2,1H3,(H,23,24)
InChIKeyVPPYYOPTHPVUFQ-UHFFFAOYSA-N
XLogP3.53
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Ethyl-3-methyl-1,5-dihydro-4H-pyrazolo[4,3-C]quinolin-4-one
CID 708346
N-hydroxy-4-[[6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide
CID 164621314
2-(4-((N,1-dimethylpiperidine-3-carboxamido)methyl)phenyl)-2H-indazole-7-carboxamide
CID 46226350
4-[4-fluoro-3-(methylcarbamoyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888903
4-[3-(benzylcarbamoyl)-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888917
6-[4-[(1-Acetyl-4-piperidyl)methyl]-1H-pyrazol-3-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121305398
5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one
CID 121305407
(rac)-6-[4-[1-(1-Acetylpiperidin-4-yl)ethyl]-1H-pyrazol-3-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121305412
(rac)-6-[4-[1-(1-Acetylpiperidin-4-yl)ethyl]-1H-pyrazol-3-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121305425
2-[4-(1H-pyrazol-3-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-one
CID 121231397
6-[[4-(4-Fluorobenzoyl)piperidin-1-yl]methyl]-1,5,6,7-tetrahydroindazol-4-one
CID 44441217
2-(4-Fluoro-phenyl)-2,5-dihydro-pyrazolo[4,3-c]quinolin-4-one
CID 135409960

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one (CID 163677452) is 7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one is Cc1cccc(CC(=O)CCn2c(=O)c3cn[nH]c3c3ccc(F)cc32)c1.
What is the InChIKey of 7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is VPPYYOPTHPVUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-13-3-2-4-14(9-13)10-16(26)7-8-25-19-11-15(22)5-6-17(19)20-18(21(25)27)12-23-24-20/h2-6,9,11-12H,7-8,10H2,1H3,(H,23,24).
What are the key properties of 7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one?
7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 363.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 163677452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).