4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide

C15H17BrN4O — CID 5397821

IUPAC4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCC(C)c1ccc(/C=N/NC(=O)c2nn(C)cc2Br)cc1
InChIInChI=1S/C15H17BrN4O/c1-10(2)12-6-4-11(5-7-12)8-17-18-15(21)14-13(16)9-20(3)19-14/h4-10H,1-3H3,(H,18,21)/b17-8+
InChIKeyVQTAQCRSURQWKZ-CAOOACKPSA-N
MW349.23 g/mol
LogP3.07
Rot. Bonds4

About 4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide

4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 5397821) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID5397821
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCC(C)c1ccc(/C=N/NC(=O)c2nn(C)cc2Br)cc1
InChIInChI=1S/C15H17BrN4O/c1-10(2)12-6-4-11(5-7-12)8-17-18-15(21)14-13(16)9-20(3)19-14/h4-10H,1-3H3,(H,18,21)/b17-8+
InChIKeyVQTAQCRSURQWKZ-CAOOACKPSA-N
XLogP3.07
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.07
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'}

Analyze 4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273738
4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 1275458
4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499600
4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 1028419
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 135411998
2,6-dimethyl-3-N,5-N-bis[(4-propan-2-ylphenyl)methylideneamino]pyridine-3,5-dicarboxamide
CID 5111295
4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 119056017
4-bromo-N-(4-butan-2-ylphenyl)-1-methylpyrazole-3-carboxamide
CID 3572333
4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 19262736
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
CID 2006695
N-[(4-propan-2-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 687707
N-[(4-propan-2-ylphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 3831374

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide (CID 5397821) is 4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide is CC(C)c1ccc(/C=N/NC(=O)c2nn(C)cc2Br)cc1.
What is the InChIKey of 4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is VQTAQCRSURQWKZ-CAOOACKPSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-10(2)12-6-4-11(5-7-12)8-17-18-15(21)14-13(16)9-20(3)19-14/h4-10H,1-3H3,(H,18,21)/b17-8+.
What are the key properties of 4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide?
4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 349.23 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 5397821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).