4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide

C20H20BrN5O2S — CID 23097164

IUPAC4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C20H20BrN5O2S/c1-11-5-10-16(29-11)19(27)22-15-8-6-14(7-9-15)12(2)23-24-20(28)18-17(21)13(3)26(4)25-18/h5-10H,1-4H3,(H,22,27)(H,24,28)/b23-12+
InChIKeyXFECPRAVYQFQHI-FSJBWODESA-N
MW474.38 g/mol
LogP4.27
Rot. Bonds5

About 4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide

4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide (PubChem CID 23097164) has the molecular formula C20H20BrN5O2S and a molecular weight of 474.38 g/mol. Its IUPAC name is 4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide
PubChem CID23097164
Molecular FormulaC20H20BrN5O2S
Molecular Weight474.38 g/mol
Exact Mass473.05
IUPAC Name4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C20H20BrN5O2S/c1-11-5-10-16(29-11)19(27)22-15-8-6-14(7-9-15)12(2)23-24-20(28)18-17(21)13(3)26(4)25-18/h5-10H,1-4H3,(H,22,27)(H,24,28)/b23-12+
InChIKeyXFECPRAVYQFQHI-FSJBWODESA-N
XLogP4.27
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide (CID 23097164) is 4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide is C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccc(C)s2)cc1.
What is the InChIKey of 4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide?
The InChIKey is XFECPRAVYQFQHI-FSJBWODESA-N. The full InChI is InChI=1S/C20H20BrN5O2S/c1-11-5-10-16(29-11)19(27)22-15-8-6-14(7-9-15)12(2)23-24-20(28)18-17(21)13(3)26(4)25-18/h5-10H,1-4H3,(H,22,27)(H,24,28)/b23-12+.
What are the key properties of 4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide?
4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide has a molecular weight of 474.38 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,5-dimethyl-N-[(E)-1-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 23097164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).