N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride

C13H13Br2ClN4O3 — CID 163326149

IUPACN-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride
SMILESCOc1cc(/C=N/NC(=O)c2cc(C)[nH]n2)c(Br)c(Br)c1O.Cl
InChIInChI=1S/C13H12Br2N4O3.ClH/c1-6-3-8(18-17-6)13(21)19-16-5-7-4-9(22-2)12(20)11(15)10(7)14;/h3-5,20H,1-2H3,(H,17,18)(H,19,21);1H/b16-5+;
InChIKeyQRPDPZKOMOLSNR-SYRJXDITSA-N
MW468.53 g/mol
LogP3.14
Rot. Bonds4

About N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride

N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride (PubChem CID 163326149) has the molecular formula C13H13Br2ClN4O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride
PubChem CID163326149
Molecular FormulaC13H13Br2ClN4O3
Molecular Weight468.53 g/mol
Exact Mass465.90
IUPAC NameN-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride
SMILESCOc1cc(/C=N/NC(=O)c2cc(C)[nH]n2)c(Br)c(Br)c1O.Cl
InChIInChI=1S/C13H12Br2N4O3.ClH/c1-6-3-8(18-17-6)13(21)19-16-5-7-4-9(22-2)12(20)11(15)10(7)14;/h3-5,20H,1-2H3,(H,17,18)(H,19,21);1H/b16-5+;
InChIKeyQRPDPZKOMOLSNR-SYRJXDITSA-N
XLogP3.14
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.14
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

N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 876788
N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136890927
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5402501
methyl N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 2274594
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 1362157
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135536280
3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136865713
2-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135922466
4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 135606159
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 3295001
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136807813
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136728469

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride (CID 163326149) is N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride is COc1cc(/C=N/NC(=O)c2cc(C)[nH]n2)c(Br)c(Br)c1O.Cl.
What is the InChIKey of N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride?
The InChIKey is QRPDPZKOMOLSNR-SYRJXDITSA-N. The full InChI is InChI=1S/C13H12Br2N4O3.ClH/c1-6-3-8(18-17-6)13(21)19-16-5-7-4-9(22-2)12(20)11(15)10(7)14;/h3-5,20H,1-2H3,(H,17,18)(H,19,21);1H/b16-5+;.
What are the key properties of N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride?
N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride has a molecular weight of 468.53 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 163326149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).