N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

C18H14Br2N4O3 — CID 1362157

IUPACN-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCOc1cc(C=NNC(=O)c2cc(-c3ccccc3)n[nH]2)c(Br)c(Br)c1O
InChIInChI=1S/C18H14Br2N4O3/c1-27-14-7-11(15(19)16(20)17(14)25)9-21-24-18(26)13-8-12(22-23-13)10-5-3-2-4-6-10/h2-9,25H,1H3,(H,22,23)(H,24,26)
InChIKeyLUDABTZHXGKZRC-UHFFFAOYSA-N
MW494.14 g/mol
LogP4.08
Rot. Bonds5

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

N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 1362157) has the molecular formula C18H14Br2N4O3 and a molecular weight of 494.14 g/mol. Its IUPAC name is N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID1362157
Molecular FormulaC18H14Br2N4O3
Molecular Weight494.14 g/mol
Exact Mass491.94
IUPAC NameN-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCOc1cc(C=NNC(=O)c2cc(-c3ccccc3)n[nH]2)c(Br)c(Br)c1O
InChIInChI=1S/C18H14Br2N4O3/c1-27-14-7-11(15(19)16(20)17(14)25)9-21-24-18(26)13-8-12(22-23-13)10-5-3-2-4-6-10/h2-9,25H,1H3,(H,22,23)(H,24,26)
InChIKeyLUDABTZHXGKZRC-UHFFFAOYSA-N
XLogP4.08
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.14
LogP ≤ 54.08
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-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135446787
N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135647068
ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 142259070
3-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6891442
2-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135922466
3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136865713
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 135851245
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 136791885
N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 163326149
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 3295001
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3832330
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136890832

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (CID 1362157) is N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is COc1cc(C=NNC(=O)c2cc(-c3ccccc3)n[nH]2)c(Br)c(Br)c1O.
What is the InChIKey of N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is LUDABTZHXGKZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N4O3/c1-27-14-7-11(15(19)16(20)17(14)25)9-21-24-18(26)13-8-12(22-23-13)10-5-3-2-4-6-10/h2-9,25H,1H3,(H,22,23)(H,24,26).
What are the key properties of N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 494.14 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1362157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).