N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide

C19H17N5O5 — CID 135554352

IUPACN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)ccc1O
InChIInChI=1S/C19H17N5O5/c1-2-29-18-8-12(6-7-17(18)25)11-20-23-19(26)16-10-15(21-22-16)13-4-3-5-14(9-13)24(27)28/h3-11,25H,2H2,1H3,(H,21,22)(H,23,26)/b20-11+
InChIKeyLSRREYJILIERCL-RGVLZGJSSA-N
MW395.38 g/mol
LogP2.85
Rot. Bonds7

About N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide

N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135554352) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID135554352
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC NameN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)ccc1O
InChIInChI=1S/C19H17N5O5/c1-2-29-18-8-12(6-7-17(18)25)11-20-23-19(26)16-10-15(21-22-16)13-4-3-5-14(9-13)24(27)28/h3-11,25H,2H2,1H3,(H,21,22)(H,23,26)/b20-11+
InChIKeyLSRREYJILIERCL-RGVLZGJSSA-N
XLogP2.85
TPSA142.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 135554352) is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is CCOc1cc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)ccc1O.
What is the InChIKey of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is LSRREYJILIERCL-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-2-29-18-8-12(6-7-17(18)25)11-20-23-19(26)16-10-15(21-22-16)13-4-3-5-14(9-13)24(27)28/h3-11,25H,2H2,1H3,(H,21,22)(H,23,26)/b20-11+.
What are the key properties of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 395.38 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135554352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).