4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide

C12H12BrN5O — CID 6873360

IUPAC4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br
InChIInChI=1S/C12H12BrN5O/c1-8-10(13)11(18(2)17-8)12(19)16-15-7-9-4-3-5-14-6-9/h3-7H,1-2H3,(H,16,19)/b15-7+
InChIKeyFWXLPGBOIPPQES-VIZOYTHASA-N
MW322.17 g/mol
LogP1.65
Rot. Bonds3

About 4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide

4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide (PubChem CID 6873360) has the molecular formula C12H12BrN5O and a molecular weight of 322.17 g/mol. Its IUPAC name is 4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide
PubChem CID6873360
Molecular FormulaC12H12BrN5O
Molecular Weight322.17 g/mol
Exact Mass321.02
IUPAC Name4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br
InChIInChI=1S/C12H12BrN5O/c1-8-10(13)11(18(2)17-8)12(19)16-15-7-9-4-3-5-14-6-9/h3-7H,1-2H3,(H,16,19)/b15-7+
InChIKeyFWXLPGBOIPPQES-VIZOYTHASA-N
XLogP1.65
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1,3-dimethyl-N-[(Z)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide
CID 5410829
4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide
CID 831779
6-bromo-2-methyl-N-[(Z)-pyridin-3-ylmethylideneamino]imidazo[1,2-a]pyridine-3-carboxamide
CID 126018157
5,7-dimethyl-N-(pyridin-3-ylmethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 725033
4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 5433153
6-methyl-N-[(Z)-pyridin-3-ylmethylideneamino]pyridine-3-carboxamide
CID 6070249
2-N,5-N-bis(pyridin-3-ylmethylideneamino)furan-2,5-dicarboxamide
CID 4674781
5-bromo-N-(pyridin-3-ylmethylideneamino)thiophene-2-carboxamide
CID 24818500
4-(2,5-dimethylpyrrol-1-yl)-N-(pyridin-3-ylmethylideneamino)benzamide
CID 3478263
N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
CID 1003079
2-methyl-N-[(Z)-pyridin-3-ylmethylideneamino]pyridine-4-carboxamide
CID 24839706
1,5-diphenyl-N-[(Z)-pyridin-3-ylmethylideneamino]-1,2,4-triazole-3-carboxamide
CID 29227850

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide (CID 6873360) is 4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br.
What is the InChIKey of 4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide?
The InChIKey is FWXLPGBOIPPQES-VIZOYTHASA-N. The full InChI is InChI=1S/C12H12BrN5O/c1-8-10(13)11(18(2)17-8)12(19)16-15-7-9-4-3-5-14-6-9/h3-7H,1-2H3,(H,16,19)/b15-7+.
What are the key properties of 4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide?
4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide has a molecular weight of 322.17 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 6873360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).