5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide

C15H12BrN5OS — CID 6969476

IUPAC5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1)c1ccncc1
InChIInChI=1S/C15H12BrN5OS/c1-9(10-4-6-17-7-5-10)18-21-15(22)12-8-11(19-20-12)13-2-3-14(16)23-13/h2-8H,1H3,(H,19,20)(H,21,22)/b18-9+
InChIKeyMIVPLOKGSUZYDW-GIJQJNRQSA-N
MW390.27 g/mol
LogP3.45
Rot. Bonds4

About 5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide

5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6969476) has the molecular formula C15H12BrN5OS and a molecular weight of 390.27 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6969476
Molecular FormulaC15H12BrN5OS
Molecular Weight390.27 g/mol
Exact Mass388.99
IUPAC Name5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1)c1ccncc1
InChIInChI=1S/C15H12BrN5OS/c1-9(10-4-6-17-7-5-10)18-21-15(22)12-8-11(19-20-12)13-2-3-14(16)23-13/h2-8H,1H3,(H,19,20)(H,21,22)/b18-9+
InChIKeyMIVPLOKGSUZYDW-GIJQJNRQSA-N
XLogP3.45
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.45
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 5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide (CID 6969476) is 5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide is C/C(=N\NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1)c1ccncc1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is MIVPLOKGSUZYDW-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H12BrN5OS/c1-9(10-4-6-17-7-5-10)18-21-15(22)12-8-11(19-20-12)13-2-3-14(16)23-13/h2-8H,1H3,(H,19,20)(H,21,22)/b18-9+.
What are the key properties of 5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 390.27 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6969476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).