N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide

C18H16N6O4 — CID 1009089

IUPACN-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2cccnc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H16N6O4/c1-28-17-5-4-13(8-20-22-18(25)14-3-2-6-19-9-14)7-15(17)11-23-12-16(10-21-23)24(26)27/h2-10,12H,11H2,1H3,(H,22,25)
InChIKeyHQCALEZGEKELGU-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.01
Rot. Bonds7

About N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide

N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 1009089) has the molecular formula C18H16N6O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
PubChem CID1009089
Molecular FormulaC18H16N6O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC NameN-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2cccnc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H16N6O4/c1-28-17-5-4-13(8-20-22-18(25)14-3-2-6-19-9-14)7-15(17)11-23-12-16(10-21-23)24(26)27/h2-10,12H,11H2,1H3,(H,22,25)
InChIKeyHQCALEZGEKELGU-UHFFFAOYSA-N
XLogP2.01
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide
CID 6881316
N'-[(E)-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylidene]-1H-pyrazole-3-carbohydrazide
CID 6881305
N'-[(E)-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}methylidene]-1H-pyrazole-3-carbohydrazide
CID 9619205
4-amino-N'-((1E)-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}methylene)benzohydrazide
CID 9628232
1-(2-methoxy-5-{(E)-[2-(4-nitrophenyl)hydrazinylidene]methyl}benzyl)-4-nitro-1H-pyrazole
CID 9633403
N'-((1E)-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylene)-3-hydroxybenzohydrazide
CID 9689727
N'-[(1E)-(3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)methylene]nicotinohydrazide
CID 25190968
N'-((1E)-{3-[(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylene)isonicotinohydrazide
CID 46496628
2-oxido-4-[[2-[(E)-(pyridine-4-carbonylhydrazono)methyl]phenoxy]methyl]-1,2,5-oxadiazol-2-ium-3-carboxamide
CID 134816555
2-[(2E)-2-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzylidene}hydrazinyl]benzoic acid
CID 9631512
2-Amino-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4389622
N'-[(E)-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}methylidene]-3-[2-(pyridin-3-yl)piperidin-1-yl]propanehydrazide
CID 9631420

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide (CID 1009089) is N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide is COc1ccc(C=NNC(=O)c2cccnc2)cc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is HQCALEZGEKELGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4/c1-28-17-5-4-13(8-20-22-18(25)14-3-2-6-19-9-14)7-15(17)11-23-12-16(10-21-23)24(26)27/h2-10,12H,11H2,1H3,(H,22,25).
What are the key properties of N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide?
N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 380.36 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 1009089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).