1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one

C16H14N4O4 — CID 629801

IUPAC1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc([N+](=O)[O-])o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H14N4O4/c1-11-15(17-10-13-8-9-14(24-13)20(22)23)16(21)19(18(11)2)12-6-4-3-5-7-12/h3-10H,1-2H3/b17-10+
InChIKeyYVLDMVLGMJEZAQ-LICLKQGHSA-N
MW326.31 g/mol
LogP2.74
Rot. Bonds4

About 1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one (PubChem CID 629801) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one
PubChem CID629801
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc([N+](=O)[O-])o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H14N4O4/c1-11-15(17-10-13-8-9-14(24-13)20(22)23)16(21)19(18(11)2)12-6-4-3-5-7-12/h3-10H,1-2H3/b17-10+
InChIKeyYVLDMVLGMJEZAQ-LICLKQGHSA-N
XLogP2.74
TPSA95.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

1,5-dimethyl-4-[[5-(2-methylphenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
CID 1180684
1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one
CID 3556665
4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid
CID 1016003
1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
CID 23827778
2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate
CID 2254709
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 135823384
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one
CID 5024252
4-[(3-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1098360
4-(1,2-dihydroacenaphthylen-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1099344

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one (CID 629801) is 1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccc([N+](=O)[O-])o2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one?
The InChIKey is YVLDMVLGMJEZAQ-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-11-15(17-10-13-8-9-14(24-13)20(22)23)16(21)19(18(11)2)12-6-4-3-5-7-12/h3-10H,1-2H3/b17-10+.
What are the key properties of 1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one has a molecular weight of 326.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 629801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).