N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide

C19H17BrN4O — CID 94838026

IUPACN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
SMILESCc1cc(/C=N\NC(=O)c2cccnc2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C19H17BrN4O/c1-13-9-16(12-22-23-19(25)15-5-4-8-21-11-15)14(2)24(13)18-7-3-6-17(20)10-18/h3-12H,1-2H3,(H,23,25)/b22-12-
InChIKeyIMIMIAPAXWGXSE-UUYOSTAYSA-N
MW397.28 g/mol
LogP4.02
Rot. Bonds4

About N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide

N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide (PubChem CID 94838026) has the molecular formula C19H17BrN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
PubChem CID94838026
Molecular FormulaC19H17BrN4O
Molecular Weight397.28 g/mol
Exact Mass396.06
IUPAC NameN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
SMILESCc1cc(/C=N\NC(=O)c2cccnc2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C19H17BrN4O/c1-13-9-16(12-22-23-19(25)15-5-4-8-21-11-15)14(2)24(13)18-7-3-6-17(20)10-18/h3-12H,1-2H3,(H,23,25)/b22-12-
InChIKeyIMIMIAPAXWGXSE-UUYOSTAYSA-N
XLogP4.02
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 5414802
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235
N-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 2451315
4-acetamido-N-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]benzamide
CID 3690856
N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 92851101
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 5414803
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 21370610
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
CID 5443233
ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135428734
1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3386870
N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 98057923

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide (CID 94838026) is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide is Cc1cc(/C=N\NC(=O)c2cccnc2)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is IMIMIAPAXWGXSE-UUYOSTAYSA-N. The full InChI is InChI=1S/C19H17BrN4O/c1-13-9-16(12-22-23-19(25)15-5-4-8-21-11-15)14(2)24(13)18-7-3-6-17(20)10-18/h3-12H,1-2H3,(H,23,25)/b22-12-.
What are the key properties of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide?
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 397.28 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 94838026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).