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

C13H9BrN4O2S — CID 6870055

IUPAC5-(5-bromothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1ccco1)c1cc(-c2ccc(Br)s2)[nH]n1
InChIInChI=1S/C13H9BrN4O2S/c14-12-4-3-11(21-12)9-6-10(17-16-9)13(19)18-15-7-8-2-1-5-20-8/h1-7H,(H,16,17)(H,18,19)/b15-7+
InChIKeyJYZLOUWGENTCRF-VIZOYTHASA-N
MW365.21 g/mol
LogP3.26
Rot. Bonds4

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

5-(5-bromothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6870055) has the molecular formula C13H9BrN4O2S and a molecular weight of 365.21 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6870055
Molecular FormulaC13H9BrN4O2S
Molecular Weight365.21 g/mol
Exact Mass363.96
IUPAC Name5-(5-bromothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1ccco1)c1cc(-c2ccc(Br)s2)[nH]n1
InChIInChI=1S/C13H9BrN4O2S/c14-12-4-3-11(21-12)9-6-10(17-16-9)13(19)18-15-7-8-2-1-5-20-8/h1-7H,(H,16,17)(H,18,19)/b15-7+
InChIKeyJYZLOUWGENTCRF-VIZOYTHASA-N
XLogP3.26
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 53.26
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)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide (CID 6870055) is 5-(5-bromothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide is O=C(N/N=C/c1ccco1)c1cc(-c2ccc(Br)s2)[nH]n1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is JYZLOUWGENTCRF-VIZOYTHASA-N. The full InChI is InChI=1S/C13H9BrN4O2S/c14-12-4-3-11(21-12)9-6-10(17-16-9)13(19)18-15-7-8-2-1-5-20-8/h1-7H,(H,16,17)(H,18,19)/b15-7+.
What are the key properties of 5-(5-bromothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-bromothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 365.21 g/mol, XLogP of 3.26, 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)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6870055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).