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

C19H16Br2N4O2 — CID 135684320

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3cc(Br)cc(Br)c3O)[nH]n2)cc1C
InChIInChI=1S/C19H16Br2N4O2/c1-10-3-4-12(5-11(10)2)16-8-17(24-23-16)19(27)25-22-9-13-6-14(20)7-15(21)18(13)26/h3-9,26H,1-2H3,(H,23,24)(H,25,27)/b22-9+
InChIKeyMEOJICXUCGEDIF-LSFURLLWSA-N
MW492.17 g/mol
LogP4.69
Rot. Bonds4

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

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135684320) has the molecular formula C19H16Br2N4O2 and a molecular weight of 492.17 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID135684320
Molecular FormulaC19H16Br2N4O2
Molecular Weight492.17 g/mol
Exact Mass489.96
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3cc(Br)cc(Br)c3O)[nH]n2)cc1C
InChIInChI=1S/C19H16Br2N4O2/c1-10-3-4-12(5-11(10)2)16-8-17(24-23-16)19(27)25-22-9-13-6-14(20)7-15(21)18(13)26/h3-9,26H,1-2H3,(H,23,24)(H,25,27)/b22-9+
InChIKeyMEOJICXUCGEDIF-LSFURLLWSA-N
XLogP4.69
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.17
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3832330
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 135851245
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891319
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 2047519
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 135842092
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891233
3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890947
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135683458
3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 6176577
3-(3,4-dimethylphenyl)-N-(pyridin-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 2039937
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6043949

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide (CID 135684320) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)N/N=C/c3cc(Br)cc(Br)c3O)[nH]n2)cc1C.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is MEOJICXUCGEDIF-LSFURLLWSA-N. The full InChI is InChI=1S/C19H16Br2N4O2/c1-10-3-4-12(5-11(10)2)16-8-17(24-23-16)19(27)25-22-9-13-6-14(20)7-15(21)18(13)26/h3-9,26H,1-2H3,(H,23,24)(H,25,27)/b22-9+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 492.17 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135684320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).