3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one

C24H21N5O4 — CID 135788721

IUPAC3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
SMILESCC(=O)N1N=C(c2c(O)c3ccccc3n(C)c2=O)CC1c1cn[nH]c1-c1ccccc1O
InChIInChI=1S/C24H21N5O4/c1-13(30)29-19(16-12-25-26-22(16)15-8-4-6-10-20(15)31)11-17(27-29)21-23(32)14-7-3-5-9-18(14)28(2)24(21)33/h3-10,12,19,31-32H,11H2,1-2H3,(H,25,26)
InChIKeyDEDRMXJECFZZSY-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.04
Rot. Bonds3

About 3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one

3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 135788721) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID135788721
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
SMILESCC(=O)N1N=C(c2c(O)c3ccccc3n(C)c2=O)CC1c1cn[nH]c1-c1ccccc1O
InChIInChI=1S/C24H21N5O4/c1-13(30)29-19(16-12-25-26-22(16)15-8-4-6-10-20(15)31)11-17(27-29)21-23(32)14-7-3-5-9-18(14)28(2)24(21)33/h3-10,12,19,31-32H,11H2,1-2H3,(H,25,26)
InChIKeyDEDRMXJECFZZSY-UHFFFAOYSA-N
XLogP3.04
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
CID 135768068
3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one
CID 40804375
1-[(3R)-3-(1-methylindol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 949213
5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136805049
1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3649891
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755
3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
CID 135768084
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830684
1-[(3S)-5-(2-hydroxyphenyl)-3-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 137122914
1-(5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051
5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136830685
4-hydroxy-1-methyl-3-[5-(4-oxochromen-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]quinolin-2-one
CID 135788722

Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one (CID 135788721) is 3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one is CC(=O)N1N=C(c2c(O)c3ccccc3n(C)c2=O)CC1c1cn[nH]c1-c1ccccc1O.
What is the InChIKey of 3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is DEDRMXJECFZZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-13(30)29-19(16-12-25-26-22(16)15-8-4-6-10-20(15)31)11-17(27-29)21-23(32)14-7-3-5-9-18(14)28(2)24(21)33/h3-10,12,19,31-32H,11H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one?
3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 443.46 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetyl-3-[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 135788721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).