4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide

C14H15BrN4O — CID 831779

IUPAC4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide
SMILESCc1ccccc1C=NNC(=O)c1c(Br)c(C)nn1C
InChIInChI=1S/C14H15BrN4O/c1-9-6-4-5-7-11(9)8-16-17-14(20)13-12(15)10(2)18-19(13)3/h4-8H,1-3H3,(H,17,20)
InChIKeyGITXOSSQHWCIJU-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.56
Rot. Bonds3

About 4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide

4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide (PubChem CID 831779) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide
PubChem CID831779
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide
SMILESCc1ccccc1C=NNC(=O)c1c(Br)c(C)nn1C
InChIInChI=1S/C14H15BrN4O/c1-9-6-4-5-7-11(9)8-16-17-14(20)13-12(15)10(2)18-19(13)3/h4-8H,1-3H3,(H,17,20)
InChIKeyGITXOSSQHWCIJU-UHFFFAOYSA-N
XLogP2.56
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide
CID 6873360
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 5431103
4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 5433153
N-[(2-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 690992
2-hydroxy-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5392167
5,7-dimethyl-N-[(Z)-(2-methylphenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 5397729
4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 6874672
2-chloro-N-[(2-methylphenyl)methylideneamino]benzamide
CID 775121
4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide
CID 4773024
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499672
N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
CID 1003079
4-benzamido-N-[(2-methylphenyl)methylideneamino]benzamide
CID 3285484

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide (CID 831779) is 4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide is Cc1ccccc1C=NNC(=O)c1c(Br)c(C)nn1C.
What is the InChIKey of 4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide?
The InChIKey is GITXOSSQHWCIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-9-6-4-5-7-11(9)8-16-17-14(20)13-12(15)10(2)18-19(13)3/h4-8H,1-3H3,(H,17,20).
What are the key properties of 4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide?
4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide has a molecular weight of 335.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 831779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).