(4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one

C17H13N7O4 — CID 19629417

IUPAC(4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one
SMILESCC1=NN(c2nn[nH]n2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1
InChIInChI=1S/C17H13N7O4/c1-9-3-4-11(24(26)27)7-13(9)15-6-5-12(28-15)8-14-10(2)20-23(16(14)25)17-18-21-22-19-17/h3-8H,1-2H3,(H,18,19,21,22)/b14-8+
InChIKeyNRMZMASPFDODEZ-RIYZIHGNSA-N
MW379.34 g/mol
LogP2.48
Rot. Bonds4

About (4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one

(4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one (PubChem CID 19629417) has the molecular formula C17H13N7O4 and a molecular weight of 379.34 g/mol. Its IUPAC name is (4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one
PubChem CID19629417
Molecular FormulaC17H13N7O4
Molecular Weight379.34 g/mol
Exact Mass379.10
IUPAC Name(4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one
SMILESCC1=NN(c2nn[nH]n2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1
InChIInChI=1S/C17H13N7O4/c1-9-3-4-11(24(26)27)7-13(9)15-6-5-12(28-15)8-14-10(2)20-23(16(14)25)17-18-21-22-19-17/h3-8H,1-2H3,(H,18,19,21,22)/b14-8+
InChIKeyNRMZMASPFDODEZ-RIYZIHGNSA-N
XLogP2.48
TPSA143.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one
CID 7341819
(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 6153361
1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109552
(4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 145408591
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one
CID 5430014
(4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2264914
3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135519148
1-(3,4-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1344172
(5Z)-1-ethyl-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50885716
benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 21230871
(6E)-2-ethyl-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254885
(5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 50885360

Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one?
The IUPAC name of (4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one (CID 19629417) is (4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one is CC1=NN(c2nn[nH]n2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1.
What is the InChIKey of (4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one?
The InChIKey is NRMZMASPFDODEZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H13N7O4/c1-9-3-4-11(24(26)27)7-13(9)15-6-5-12(28-15)8-14-10(2)20-23(16(14)25)17-18-21-22-19-17/h3-8H,1-2H3,(H,18,19,21,22)/b14-8+.
What are the key properties of (4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one?
(4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one has a molecular weight of 379.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one is sourced from PubChem (CID 19629417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).