3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one

C21H22N4O2 — CID 135768103

IUPAC3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one
SMILESCN(C)c1ccc([C@H]2CC(c3c(O)c4ccccc4n(C)c3=O)=NN2)cc1
InChIInChI=1S/C21H22N4O2/c1-24(2)14-10-8-13(9-11-14)16-12-17(23-22-16)19-20(26)15-6-4-5-7-18(15)25(3)21(19)27/h4-11,16,22,26H,12H2,1-3H3/t16-/m1/s1
InChIKeyGYMQFJVAAIHTSK-MRXNPFEDSA-N
MW362.43 g/mol
LogP2.75
Rot. Bonds3

About 3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one

3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 135768103) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID135768103
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one
SMILESCN(C)c1ccc([C@H]2CC(c3c(O)c4ccccc4n(C)c3=O)=NN2)cc1
InChIInChI=1S/C21H22N4O2/c1-24(2)14-10-8-13(9-11-14)16-12-17(23-22-16)19-20(26)15-6-4-5-7-18(15)25(3)21(19)27/h4-11,16,22,26H,12H2,1-3H3/t16-/m1/s1
InChIKeyGYMQFJVAAIHTSK-MRXNPFEDSA-N
XLogP2.75
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[5-[3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-1-phenylpyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]-1-methylquinolin-2-one
CID 135524286
2-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 135604582
6-hydroxy-1,3-dimethyl-5-(5-naphthalen-2-yl-4,5-dihydro-1H-pyrazol-3-yl)pyrimidine-2,4-dione
CID 167015543
3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one
CID 163141465
3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
CID 135768084
3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
CID 135768068
3-[[4-(dimethylamino)phenyl]methyl]-4-hydroxy-1-methylquinolin-2-one
CID 54707812
3-[(2R)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-1-methylquinolin-2-one
CID 136829145
6-hydroxy-1,3-dimethyl-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969926
4-hydroxy-1-methyl-3-[5-(4-oxochromen-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]quinolin-2-one
CID 135788722
1-[5-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]naphthalen-2-ol
CID 137156212
6-hydroxy-5-[(5R)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136804405

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one (CID 135768103) is 3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one is CN(C)c1ccc([C@H]2CC(c3c(O)c4ccccc4n(C)c3=O)=NN2)cc1.
What is the InChIKey of 3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is GYMQFJVAAIHTSK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-24(2)14-10-8-13(9-11-14)16-12-17(23-22-16)19-20(26)15-6-4-5-7-18(15)25(3)21(19)27/h4-11,16,22,26H,12H2,1-3H3/t16-/m1/s1.
What are the key properties of 3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one?
3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 362.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 135768103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).