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

C16H17BrN4O — CID 6873431

IUPAC4-bromo-1,5-dimethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide
SMILESCC(/C=N/NC(=O)c1nn(C)c(C)c1Br)=C\c1ccccc1
InChIInChI=1S/C16H17BrN4O/c1-11(9-13-7-5-4-6-8-13)10-18-19-16(22)15-14(17)12(2)21(3)20-15/h4-10H,1-3H3,(H,19,22)/b11-9+,18-10+
InChIKeyDRNNFMJVOAGOKN-SLCIPMMZSA-N
MW361.24 g/mol
LogP3.31
Rot. Bonds4

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

4-bromo-1,5-dimethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide (PubChem CID 6873431) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is 4-bromo-1,5-dimethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1,5-dimethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide
PubChem CID6873431
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC Name4-bromo-1,5-dimethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide
SMILESCC(/C=N/NC(=O)c1nn(C)c(C)c1Br)=C\c1ccccc1
InChIInChI=1S/C16H17BrN4O/c1-11(9-13-7-5-4-6-8-13)10-18-19-16(22)15-14(17)12(2)21(3)20-15/h4-10H,1-3H3,(H,19,22)/b11-9+,18-10+
InChIKeyDRNNFMJVOAGOKN-SLCIPMMZSA-N
XLogP3.31
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.31
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-1,5-dimethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1,5-dimethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide (CID 6873431) is 4-bromo-1,5-dimethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1,5-dimethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1,5-dimethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide is CC(/C=N/NC(=O)c1nn(C)c(C)c1Br)=C\c1ccccc1.
What is the InChIKey of 4-bromo-1,5-dimethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide?
The InChIKey is DRNNFMJVOAGOKN-SLCIPMMZSA-N. The full InChI is InChI=1S/C16H17BrN4O/c1-11(9-13-7-5-4-6-8-13)10-18-19-16(22)15-14(17)12(2)21(3)20-15/h4-10H,1-3H3,(H,19,22)/b11-9+,18-10+.
What are the key properties of 4-bromo-1,5-dimethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide?
4-bromo-1,5-dimethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide has a molecular weight of 361.24 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,5-dimethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 6873431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).