1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one

C22H19N3O3 — CID 4988629

IUPAC1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one
SMILESCc1ccc(C2=CC(=O)/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)O2)cc1
InChIInChI=1S/C22H19N3O3/c1-14-9-11-16(12-10-14)19-13-18(26)21(28-19)23-20-15(2)24(3)25(22(20)27)17-7-5-4-6-8-17/h4-13H,1-3H3/b23-21-
InChIKeyPSCWBNILTDVWQC-LNVKXUELSA-N
MW373.41 g/mol
LogP3.46
Rot. Bonds3

About 1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one (PubChem CID 4988629) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one
PubChem CID4988629
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one
SMILESCc1ccc(C2=CC(=O)/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)O2)cc1
InChIInChI=1S/C22H19N3O3/c1-14-9-11-16(12-10-14)19-13-18(26)21(28-19)23-20-15(2)24(3)25(22(20)27)17-7-5-4-6-8-17/h4-13H,1-3H3/b23-21-
InChIKeyPSCWBNILTDVWQC-LNVKXUELSA-N
XLogP3.46
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 15502837
4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3091016
4-[(5,7-dimethyl-2-phenylchromen-4-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 20997924
1,5-dimethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one
CID 1498144
4-[[3-(4-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 34909125
(5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 129438597
4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23848301
4-[[3-[1-(furan-2-yl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23737108
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
CID 2140220
4-[[2-(3,4-dimethoxyphenyl)-5,7-dimethylchromen-4-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 20998885
4-(diethylaminodiazenyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 785550
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one (CID 4988629) is 1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one is Cc1ccc(C2=CC(=O)/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)O2)cc1.
What is the InChIKey of 1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one?
The InChIKey is PSCWBNILTDVWQC-LNVKXUELSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-14-9-11-16(12-10-14)19-13-18(26)21(28-19)23-20-15(2)24(3)25(22(20)27)17-7-5-4-6-8-17/h4-13H,1-3H3/b23-21-.
What are the key properties of 1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one has a molecular weight of 373.41 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 4988629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).