N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide

C20H19N5O5 — CID 5499685

IUPACN-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
SMILESCCOc1ccc(/C=N\NC(=O)c2ccn(Cc3ccc([N+](=O)[O-])cc3)n2)cc1O
InChIInChI=1S/C20H19N5O5/c1-2-30-19-8-5-15(11-18(19)26)12-21-22-20(27)17-9-10-24(23-17)13-14-3-6-16(7-4-14)25(28)29/h3-12,26H,2,13H2,1H3,(H,22,27)/b21-12-
InChIKeyZZDUFTBQLBPKLJ-MTJSOVHGSA-N
MW409.40 g/mol
LogP2.71
Rot. Bonds8

About N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide

N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 5499685) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
PubChem CID5499685
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC NameN-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
SMILESCCOc1ccc(/C=N\NC(=O)c2ccn(Cc3ccc([N+](=O)[O-])cc3)n2)cc1O
InChIInChI=1S/C20H19N5O5/c1-2-30-19-8-5-15(11-18(19)26)12-21-22-20(27)17-9-10-24(23-17)13-14-3-6-16(7-4-14)25(28)29/h3-12,26H,2,13H2,1H3,(H,22,27)/b21-12-
InChIKeyZZDUFTBQLBPKLJ-MTJSOVHGSA-N
XLogP2.71
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
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

1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275393
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858252
1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3603944
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858172
1-[(4-nitrophenyl)methyl]-N-[(2-phenylmethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 3438696
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 3367862
1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273570
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506655
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 139070788
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135900983
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 6299283

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide (CID 5499685) is N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is CCOc1ccc(/C=N\NC(=O)c2ccn(Cc3ccc([N+](=O)[O-])cc3)n2)cc1O.
What is the InChIKey of N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is ZZDUFTBQLBPKLJ-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-2-30-19-8-5-15(11-18(19)26)12-21-22-20(27)17-9-10-24(23-17)13-14-3-6-16(7-4-14)25(28)29/h3-12,26H,2,13H2,1H3,(H,22,27)/b21-12-.
What are the key properties of N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 5499685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).