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

C14H10BrN5OS — CID 6869559

IUPAC5-(5-bromothiophen-2-yl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1ccncc1)c1cc(-c2ccc(Br)s2)[nH]n1
InChIInChI=1S/C14H10BrN5OS/c15-13-2-1-12(22-13)10-7-11(19-18-10)14(21)20-17-8-9-3-5-16-6-4-9/h1-8H,(H,18,19)(H,20,21)/b17-8+
InChIKeyUWFAKKVYFHOSPP-CAOOACKPSA-N
MW376.24 g/mol
LogP3.06
Rot. Bonds4

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

5-(5-bromothiophen-2-yl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6869559) has the molecular formula C14H10BrN5OS and a molecular weight of 376.24 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6869559
Molecular FormulaC14H10BrN5OS
Molecular Weight376.24 g/mol
Exact Mass374.98
IUPAC Name5-(5-bromothiophen-2-yl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1ccncc1)c1cc(-c2ccc(Br)s2)[nH]n1
InChIInChI=1S/C14H10BrN5OS/c15-13-2-1-12(22-13)10-7-11(19-18-10)14(21)20-17-8-9-3-5-16-6-4-9/h1-8H,(H,18,19)(H,20,21)/b17-8+
InChIKeyUWFAKKVYFHOSPP-CAOOACKPSA-N
XLogP3.06
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 53.06
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)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide (CID 6869559) is 5-(5-bromothiophen-2-yl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide is O=C(N/N=C/c1ccncc1)c1cc(-c2ccc(Br)s2)[nH]n1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is UWFAKKVYFHOSPP-CAOOACKPSA-N. The full InChI is InChI=1S/C14H10BrN5OS/c15-13-2-1-12(22-13)10-7-11(19-18-10)14(21)20-17-8-9-3-5-16-6-4-9/h1-8H,(H,18,19)(H,20,21)/b17-8+.
What are the key properties of 5-(5-bromothiophen-2-yl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-bromothiophen-2-yl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 376.24 g/mol, XLogP of 3.06, 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)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6869559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).