6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one

C23H23N3O2 — CID 95129155

IUPAC6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN[C@H](Cn3cccn3)c3ccccc3)c2cc1C
InChIInChI=1S/C23H23N3O2/c1-16-11-20-19(13-23(27)28-22(20)12-17(16)2)14-24-21(15-26-10-6-9-25-26)18-7-4-3-5-8-18/h3-13,21,24H,14-15H2,1-2H3/t21-/m1/s1
InChIKeyCAOIKQFXVMJGBJ-OAQYLSRUSA-N
MW373.46 g/mol
LogP4.14
Rot. Bonds6

About 6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one

6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one (PubChem CID 95129155) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one
PubChem CID95129155
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN[C@H](Cn3cccn3)c3ccccc3)c2cc1C
InChIInChI=1S/C23H23N3O2/c1-16-11-20-19(13-23(27)28-22(20)12-17(16)2)14-24-21(15-26-10-6-9-25-26)18-7-4-3-5-8-18/h3-13,21,24H,14-15H2,1-2H3/t21-/m1/s1
InChIKeyCAOIKQFXVMJGBJ-OAQYLSRUSA-N
XLogP4.14
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9051367
6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264108
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9437001
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 8920388
7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
CID 9436998
(5R)-3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7242252
(5S)-3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7242253
N-(1-phenyl-2-pyrazol-1-ylethyl)-3-pyrazol-1-ylpropan-1-amine
CID 131952072
N-[(2-methylquinolin-4-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 78943040
4-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-6,7-dimethylchromen-2-one
CID 84897970
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one (CID 95129155) is 6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN[C@H](Cn3cccn3)c3ccccc3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one?
The InChIKey is CAOIKQFXVMJGBJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-16-11-20-19(13-23(27)28-22(20)12-17(16)2)14-24-21(15-26-10-6-9-25-26)18-7-4-3-5-8-18/h3-13,21,24H,14-15H2,1-2H3/t21-/m1/s1.
What are the key properties of 6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one?
6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one has a molecular weight of 373.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one is sourced from PubChem (CID 95129155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).