4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C28H24BrN3O — CID 171979585

IUPAC4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(Nc2ccc3ccccc3c2)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H24BrN3O/c1-19-26(28(33)32(31(19)2)25-13-4-3-5-14-25)27(22-11-8-12-23(29)17-22)30-24-16-15-20-9-6-7-10-21(20)18-24/h3-18,27,30H,1-2H3
InChIKeyQRTQHSKWKTVOET-UHFFFAOYSA-N
MW498.42 g/mol
LogP6.60
Rot. Bonds5

About 4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 171979585) has the molecular formula C28H24BrN3O and a molecular weight of 498.42 g/mol. Its IUPAC name is 4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID171979585
Molecular FormulaC28H24BrN3O
Molecular Weight498.42 g/mol
Exact Mass497.11
IUPAC Name4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(Nc2ccc3ccccc3c2)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H24BrN3O/c1-19-26(28(33)32(31(19)2)25-13-4-3-5-14-25)27(22-11-8-12-23(29)17-22)30-24-16-15-20-9-6-7-10-21(20)18-24/h3-18,27,30H,1-2H3
InChIKeyQRTQHSKWKTVOET-UHFFFAOYSA-N
XLogP6.60
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
CID 90486595
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
4-[(3-chlorophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2841663
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3106661
4-[(3-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1098360
N-[1-(4-bromophenyl)ethyl]naphthalen-2-amine
CID 43680266
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 41022172
1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
CID 4227069
3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 112759165
[(3-bromophenyl)-phenylmethyl]hydrazine;toluene
CID 145340626
2-(3-bromophenyl)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 133189902
1-(3-bromophenyl)-N-methyl-1-(2-methylnaphthalen-1-yl)methanamine
CID 81428889

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 171979585) is 4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(Nc2ccc3ccccc3c2)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is QRTQHSKWKTVOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN3O/c1-19-26(28(33)32(31(19)2)25-13-4-3-5-14-25)27(22-11-8-12-23(29)17-22)30-24-16-15-20-9-6-7-10-21(20)18-24/h3-18,27,30H,1-2H3.
What are the key properties of 4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 498.42 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 171979585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).