5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one

C20H19N5O5 — CID 126091414

IUPAC5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N5O5/c1-9-4-5-12(8-13(9)25(28)29)14-6-7-15(30-14)18(16-10(2)21-23-19(16)26)17-11(3)22-24-20(17)27/h4-8,18H,1-3H3,(H2,21,23,26)(H2,22,24,27)
InChIKeyWKWRLVVDKOYKNZ-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.99
Rot. Bonds5

About 5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one

5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 126091414) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is 5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one
PubChem CID126091414
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N5O5/c1-9-4-5-12(8-13(9)25(28)29)14-6-7-15(30-14)18(16-10(2)21-23-19(16)26)17-11(3)22-24-20(17)27/h4-8,18H,1-3H3,(H2,21,23,26)(H2,22,24,27)
InChIKeyWKWRLVVDKOYKNZ-UHFFFAOYSA-N
XLogP2.99
TPSA153.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(2,5-dichlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 126050311
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134
1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine
CID 79768167
6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674065
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5146740
(Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874044
prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911136
3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
CID 26366522
1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol
CID 79767941
1-[5-(3-fluoro-4-nitrophenyl)furan-2-yl]ethanol
CID 82844602

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one (CID 126091414) is 5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one is Cc1ccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is WKWRLVVDKOYKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-9-4-5-12(8-13(9)25(28)29)14-6-7-15(30-14)18(16-10(2)21-23-19(16)26)17-11(3)22-24-20(17)27/h4-8,18H,1-3H3,(H2,21,23,26)(H2,22,24,27).
What are the key properties of 5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 409.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 126091414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).