4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide

C17H20BrN5O2 — CID 5432306

IUPAC4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide
SMILESCCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2c(Br)c(C)nn2C)cc1
InChIInChI=1S/C17H20BrN5O2/c1-5-14(24)19-13-8-6-12(7-9-13)10(2)20-21-17(25)16-15(18)11(3)22-23(16)4/h6-9H,5H2,1-4H3,(H,19,24)(H,21,25)/b20-10+
InChIKeyYVUJSXCOVLBUHV-KEBDBYFISA-N
MW406.28 g/mol
LogP2.99
Rot. Bonds5

About 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide

4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide (PubChem CID 5432306) has the molecular formula C17H20BrN5O2 and a molecular weight of 406.28 g/mol. Its IUPAC name is 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide
PubChem CID5432306
Molecular FormulaC17H20BrN5O2
Molecular Weight406.28 g/mol
Exact Mass405.08
IUPAC Name4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide
SMILESCCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2c(Br)c(C)nn2C)cc1
InChIInChI=1S/C17H20BrN5O2/c1-5-14(24)19-13-8-6-12(7-9-13)10(2)20-21-17(25)16-15(18)11(3)22-23(16)4/h6-9H,5H2,1-4H3,(H,19,24)(H,21,25)/b20-10+
InChIKeyYVUJSXCOVLBUHV-KEBDBYFISA-N
XLogP2.99
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide (CID 5432306) is 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide is CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2c(Br)c(C)nn2C)cc1.
What is the InChIKey of 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide?
The InChIKey is YVUJSXCOVLBUHV-KEBDBYFISA-N. The full InChI is InChI=1S/C17H20BrN5O2/c1-5-14(24)19-13-8-6-12(7-9-13)10(2)20-21-17(25)16-15(18)11(3)22-23(16)4/h6-9H,5H2,1-4H3,(H,19,24)(H,21,25)/b20-10+.
What are the key properties of 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide?
4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide has a molecular weight of 406.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 5432306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).