4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide

C15H15BrN4O — CID 6874459

IUPAC4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide
SMILESCC(/C=N/NC(=O)c1c(Br)cnn1C)=C\c1ccccc1
InChIInChI=1S/C15H15BrN4O/c1-11(8-12-6-4-3-5-7-12)9-17-19-15(21)14-13(16)10-18-20(14)2/h3-10H,1-2H3,(H,19,21)/b11-8+,17-9+
InChIKeyQXTQCJISITYVIA-LQLUBKQVSA-N
MW347.22 g/mol
LogP3.00
Rot. Bonds4

About 4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide

4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide (PubChem CID 6874459) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide
PubChem CID6874459
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide
SMILESCC(/C=N/NC(=O)c1c(Br)cnn1C)=C\c1ccccc1
InChIInChI=1S/C15H15BrN4O/c1-11(8-12-6-4-3-5-7-12)9-17-19-15(21)14-13(16)10-18-20(14)2/h3-10H,1-2H3,(H,19,21)/b11-8+,17-9+
InChIKeyQXTQCJISITYVIA-LQLUBKQVSA-N
XLogP3.00
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide (CID 6874459) is 4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide is CC(/C=N/NC(=O)c1c(Br)cnn1C)=C\c1ccccc1.
What is the InChIKey of 4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide?
The InChIKey is QXTQCJISITYVIA-LQLUBKQVSA-N. The full InChI is InChI=1S/C15H15BrN4O/c1-11(8-12-6-4-3-5-7-12)9-17-19-15(21)14-13(16)10-18-20(14)2/h3-10H,1-2H3,(H,19,21)/b11-8+,17-9+.
What are the key properties of 4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide?
4-bromo-1-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide has a molecular weight of 347.22 g/mol, XLogP of 3.00, 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)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-5-carboxamide is sourced from PubChem (CID 6874459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).