N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C16H12N6O7 — CID 135533634

IUPACN-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])ccc1O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C16H12N6O7/c23-14-3-1-11(21(25)26)5-10(14)6-17-19-16(24)15-4-2-13(29-15)9-20-8-12(7-18-20)22(27)28/h1-8,23H,9H2,(H,19,24)/b17-6-
InChIKeyPQPABXQGXMFUSH-FMQZQXMHSA-N
MW400.31 g/mol
LogP1.81
Rot. Bonds7

About N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 135533634) has the molecular formula C16H12N6O7 and a molecular weight of 400.31 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID135533634
Molecular FormulaC16H12N6O7
Molecular Weight400.31 g/mol
Exact Mass400.08
IUPAC NameN-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])ccc1O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C16H12N6O7/c23-14-3-1-11(21(25)26)5-10(14)6-17-19-16(24)15-4-2-13(29-15)9-20-8-12(7-18-20)22(27)28/h1-8,23H,9H2,(H,19,24)/b17-6-
InChIKeyPQPABXQGXMFUSH-FMQZQXMHSA-N
XLogP1.81
TPSA178.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

2-N,5-N-bis[(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2,5-dicarboxamide
CID 4111159
N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 124849162
5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]furan-2-carboxamide
CID 6873652
5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 1028131
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 137122746
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 6341777
5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 1225400
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858196
2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 135688321
1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3603944
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459133

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 135533634) is N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is O=C(N/N=C\c1cc([N+](=O)[O-])ccc1O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is PQPABXQGXMFUSH-FMQZQXMHSA-N. The full InChI is InChI=1S/C16H12N6O7/c23-14-3-1-11(21(25)26)5-10(14)6-17-19-16(24)15-4-2-13(29-15)9-20-8-12(7-18-20)22(27)28/h1-8,23H,9H2,(H,19,24)/b17-6-.
What are the key properties of N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 400.31 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 135533634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).