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

C18H14Br2N4O3 — CID 3832330

IUPACN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NN=Cc3cc(Br)cc(Br)c3O)[nH]n2)cc1
InChIInChI=1S/C18H14Br2N4O3/c1-27-13-4-2-10(3-5-13)15-8-16(23-22-15)18(26)24-21-9-11-6-12(19)7-14(20)17(11)25/h2-9,25H,1H3,(H,22,23)(H,24,26)
InChIKeyLJPFYEPUSIHFTR-UHFFFAOYSA-N
MW494.14 g/mol
LogP4.08
Rot. Bonds5

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

N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 3832330) has the molecular formula C18H14Br2N4O3 and a molecular weight of 494.14 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID3832330
Molecular FormulaC18H14Br2N4O3
Molecular Weight494.14 g/mol
Exact Mass491.94
IUPAC NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NN=Cc3cc(Br)cc(Br)c3O)[nH]n2)cc1
InChIInChI=1S/C18H14Br2N4O3/c1-27-13-4-2-10(3-5-13)15-8-16(23-22-15)18(26)24-21-9-11-6-12(19)7-14(20)17(11)25/h2-9,25H,1H3,(H,22,23)(H,24,26)
InChIKeyLJPFYEPUSIHFTR-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_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-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136890832
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 135851245
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135684320
N-[(E)-(2-fluorophenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6890815
3-(4-methoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2047300
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 6865551
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128449
N-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6890693
3-(4-methoxyphenyl)-N-[(E)-(4-phenylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890817
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 137172581
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 135842092
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135641968

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 3832330) is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NN=Cc3cc(Br)cc(Br)c3O)[nH]n2)cc1.
What is the InChIKey of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is LJPFYEPUSIHFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N4O3/c1-27-13-4-2-10(3-5-13)15-8-16(23-22-15)18(26)24-21-9-11-6-12(19)7-14(20)17(11)25/h2-9,25H,1H3,(H,22,23)(H,24,26).
What are the key properties of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-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-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3832330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).