1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one

C21H20N4O — CID 86791924

IUPAC1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one
SMILESCc1c(CNc2cnc3ccccc3c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H20N4O/c1-15-19(21(26)25(24(15)2)18-9-4-3-5-10-18)14-22-17-12-16-8-6-7-11-20(16)23-13-17/h3-13,22H,14H2,1-2H3
InChIKeyYTMOJOXEWGZJPX-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.64
Rot. Bonds4

About 1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one

1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one (PubChem CID 86791924) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one
PubChem CID86791924
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one
SMILESCc1c(CNc2cnc3ccccc3c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H20N4O/c1-15-19(21(26)25(24(15)2)18-9-4-3-5-10-18)14-22-17-12-16-8-6-7-11-20(16)23-13-17/h3-13,22H,14H2,1-2H3
InChIKeyYTMOJOXEWGZJPX-UHFFFAOYSA-N
XLogP3.64
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-3-carboxamide
CID 4555022
N-[(1-methylpyrazol-4-yl)methyl]quinolin-3-amine
CID 43691138
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinolin-3-amine
CID 43691291
N-[(4-ethylphenyl)methyl]quinolin-3-amine
CID 43691167
4-[[(2-methoxy-3-pyridinyl)methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 38050493
4-(benzimidazol-1-ylmethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3967141
N-[(3-fluoro-4-methylphenyl)methyl]quinolin-3-amine
CID 63644523
2-(quinolin-3-ylamino)acetaldehyde
CID 119094980
2-[(quinolin-3-ylamino)methyl]benzonitrile
CID 104694112
N-[(5-chlorothiophen-2-yl)methyl]quinolin-3-amine
CID 43691132
N-(quinolin-3-ylmethyl)aniline
CID 12573835
4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 111440298

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one (CID 86791924) is 1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one is Cc1c(CNc2cnc3ccccc3c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one?
The InChIKey is YTMOJOXEWGZJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-15-19(21(26)25(24(15)2)18-9-4-3-5-10-18)14-22-17-12-16-8-6-7-11-20(16)23-13-17/h3-13,22H,14H2,1-2H3.
What are the key properties of 1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one has a molecular weight of 344.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one is sourced from PubChem (CID 86791924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).