N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

C16H14BrN5O2 — CID 135547154

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)N/N=C/c2cc(Br)ccc2O)[nH]n1
InChIInChI=1S/C16H14BrN5O2/c1-22-6-2-3-14(22)12-8-13(20-19-12)16(24)21-18-9-10-7-11(17)4-5-15(10)23/h2-9,23H,1H3,(H,19,20)(H,21,24)/b18-9+
InChIKeyZJZDWBMDIPWEIB-GIJQJNRQSA-N
MW388.23 g/mol
LogP2.65
Rot. Bonds4

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide (PubChem CID 135547154) has the molecular formula C16H14BrN5O2 and a molecular weight of 388.23 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
PubChem CID135547154
Molecular FormulaC16H14BrN5O2
Molecular Weight388.23 g/mol
Exact Mass387.03
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)N/N=C/c2cc(Br)ccc2O)[nH]n1
InChIInChI=1S/C16H14BrN5O2/c1-22-6-2-3-14(22)12-8-13(20-19-12)16(24)21-18-9-10-7-11(17)4-5-15(10)23/h2-9,23H,1H3,(H,19,20)(H,21,24)/b18-9+
InChIKeyZJZDWBMDIPWEIB-GIJQJNRQSA-N
XLogP2.65
TPSA95.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N'-(3-Hydroxybenzylidene)-3-(1-ME-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 5345858
N'-(2-HO-3-Meo-benzylidene)-3-(1-ME-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 135497984
4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546776
N-butyl-3-(2-hydroxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 136249157
[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 136218491
N'-[(E)-(3-bromophenyl)methylidene]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbohydrazide
CID 5765104
N'-(2-Methoxybenzylidene)-3-(1-ME-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 6888627
N'-(2-Ethoxybenzylidene)-3-(1-ME-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 9557100
N'-(4-Hydroxybenzylidene)-3-(1-ME-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 135765594
(Z)-N'-(3-bromobenzylidene)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbohydrazide
CID 5445399
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 135771066
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 135771072

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide (CID 135547154) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide is Cn1cccc1-c1cc(C(=O)N/N=C/c2cc(Br)ccc2O)[nH]n1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is ZJZDWBMDIPWEIB-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H14BrN5O2/c1-22-6-2-3-14(22)12-8-13(20-19-12)16(24)21-18-9-10-7-11(17)4-5-15(10)23/h2-9,23H,1H3,(H,19,20)(H,21,24)/b18-9+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 388.23 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135547154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).