5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide

C16H13N5O4 — CID 6882215

IUPAC5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)n[nH]1
InChIInChI=1S/C16H13N5O4/c1-10-7-14(19-18-10)16(22)20-17-9-13-5-6-15(25-13)11-3-2-4-12(8-11)21(23)24/h2-9H,1H3,(H,18,19)(H,20,22)/b17-9+
InChIKeyRLUUAMXMRVFLJY-RQZCQDPDSA-N
MW339.31 g/mol
LogP2.65
Rot. Bonds5

About 5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide

5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6882215) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6882215
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC Name5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)n[nH]1
InChIInChI=1S/C16H13N5O4/c1-10-7-14(19-18-10)16(22)20-17-9-13-5-6-15(25-13)11-3-2-4-12(8-11)21(23)24/h2-9H,1H3,(H,18,19)(H,20,22)/b17-9+
InChIKeyRLUUAMXMRVFLJY-RQZCQDPDSA-N
XLogP2.65
TPSA126.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide (CID 6882215) is 5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)n[nH]1.
What is the InChIKey of 5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is RLUUAMXMRVFLJY-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H13N5O4/c1-10-7-14(19-18-10)16(22)20-17-9-13-5-6-15(25-13)11-3-2-4-12(8-11)21(23)24/h2-9H,1H3,(H,18,19)(H,20,22)/b17-9+.
What are the key properties of 5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 339.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6882215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).