4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C21H21N3O2 — CID 4095173

IUPAC4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1ccccc1C=C/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H21N3O2/c1-16-20(21(25)24(23(16)2)18-12-5-4-6-13-18)22-15-9-11-17-10-7-8-14-19(17)26-3/h4-15H,1-3H3/b11-9?,22-15+
InChIKeySSSNDPJLLSIZBQ-ORLKETHOSA-N
MW347.42 g/mol
LogP3.91
Rot. Bonds5

About 4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 4095173) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID4095173
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1ccccc1C=C/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H21N3O2/c1-16-20(21(25)24(23(16)2)18-12-5-4-6-13-18)22-15-9-11-17-10-7-8-14-19(17)26-3/h4-15H,1-3H3/b11-9?,22-15+
InChIKeySSSNDPJLLSIZBQ-ORLKETHOSA-N
XLogP3.91
TPSA48.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)
CID 139200657
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3526394
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
CID 139070005
4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3730319
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 768004
4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 135823384
4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 56689092
ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135401816
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)isoquinolin-1-one
CID 1364847

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 4095173) is 4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is COc1ccccc1C=C/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is SSSNDPJLLSIZBQ-ORLKETHOSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-16-20(21(25)24(23(16)2)18-12-5-4-6-13-18)22-15-9-11-17-10-7-8-14-19(17)26-3/h4-15H,1-3H3/b11-9?,22-15+.
What are the key properties of 4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 347.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 4095173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).