(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one

C17H15N3O4 — CID 50883636

IUPAC(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIInChI=1S/C17H15N3O4/c1-9-6-14(15(20(22)23)7-10(9)2)16-5-4-12(24-16)8-13-11(3)18-19-17(13)21/h4-8H,1-3H3,(H,19,21)/b13-8-
InChIKeyUZTIVHLLJZZOJQ-JYRVWZFOSA-N
MW325.32 g/mol
LogP3.36
Rot. Bonds3

About (4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one

(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one (PubChem CID 50883636) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is (4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one
PubChem CID50883636
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIInChI=1S/C17H15N3O4/c1-9-6-14(15(20(22)23)7-10(9)2)16-5-4-12(24-16)8-13-11(3)18-19-17(13)21/h4-8H,1-3H3,(H,19,21)/b13-8-
InChIKeyUZTIVHLLJZZOJQ-JYRVWZFOSA-N
XLogP3.36
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2872205
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one
CID 3582505
(2Z)-2-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 999035
(5E)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358663
1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21208962
N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline
CID 3980654
1-(3,4-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1338067
(5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 138376614
(3Z)-6-chloro-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1H-indol-2-one
CID 18270118
(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126359650
2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
CID 2804326
(NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 56736970

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
The IUPAC name of (4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one (CID 50883636) is (4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one is CC1=NNC(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1.
What is the InChIKey of (4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
The InChIKey is UZTIVHLLJZZOJQ-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-9-6-14(15(20(22)23)7-10(9)2)16-5-4-12(24-16)8-13-11(3)18-19-17(13)21/h4-8H,1-3H3,(H,19,21)/b13-8-.
What are the key properties of (4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one has a molecular weight of 325.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 50883636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).