N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C14H15BrN4O3 — CID 136807813

IUPACN-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc(C)[nH]n2)cc(Br)c1O
InChIInChI=1S/C14H15BrN4O3/c1-3-22-12-6-9(5-10(15)13(12)20)7-16-19-14(21)11-4-8(2)17-18-11/h4-7,20H,3H2,1-2H3,(H,17,18)(H,19,21)/b16-7-
InChIKeyJIQFCICJTKQXHK-APSNUPSMSA-N
MW367.20 g/mol
LogP2.35
Rot. Bonds5

About N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 136807813) has the molecular formula C14H15BrN4O3 and a molecular weight of 367.20 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID136807813
Molecular FormulaC14H15BrN4O3
Molecular Weight367.20 g/mol
Exact Mass366.03
IUPAC NameN-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc(C)[nH]n2)cc(Br)c1O
InChIInChI=1S/C14H15BrN4O3/c1-3-22-12-6-9(5-10(15)13(12)20)7-16-19-14(21)11-4-8(2)17-18-11/h4-7,20H,3H2,1-2H3,(H,17,18)(H,19,21)/b16-7-
InChIKeyJIQFCICJTKQXHK-APSNUPSMSA-N
XLogP2.35
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617
[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135851177
5-bromo-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 3288788
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 3324384
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135852604
N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136890927
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 137035489
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide
CID 171979458
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-bromophenoxy)acetamide
CID 135605759
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-chloro-2-hydroxybenzamide
CID 136670435
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 137068504

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 136807813) is N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is CCOc1cc(/C=N\NC(=O)c2cc(C)[nH]n2)cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is JIQFCICJTKQXHK-APSNUPSMSA-N. The full InChI is InChI=1S/C14H15BrN4O3/c1-3-22-12-6-9(5-10(15)13(12)20)7-16-19-14(21)11-4-8(2)17-18-11/h4-7,20H,3H2,1-2H3,(H,17,18)(H,19,21)/b16-7-.
What are the key properties of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 367.20 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 136807813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).