2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide

C12H9F2N3O2 — CID 143263537

IUPAC2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESO=Cc1[nH]ncc1NC(=O)C1=C(F)C=CC=C(F)C1
InChIInChI=1S/C12H9F2N3O2/c13-7-2-1-3-9(14)8(4-7)12(19)16-10-5-15-17-11(10)6-18/h1-3,5-6H,4H2,(H,15,17)(H,16,19)
InChIKeyRRJYNRIOEWMLLH-UHFFFAOYSA-N
MW265.22 g/mol
LogP2.20
Rot. Bonds3

About 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide

2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 143263537) has the molecular formula C12H9F2N3O2 and a molecular weight of 265.22 g/mol. Its IUPAC name is 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Name2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide
PubChem CID143263537
Molecular FormulaC12H9F2N3O2
Molecular Weight265.22 g/mol
Exact Mass265.07
IUPAC Name2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESO=Cc1[nH]ncc1NC(=O)C1=C(F)C=CC=C(F)C1
InChIInChI=1S/C12H9F2N3O2/c13-7-2-1-3-9(14)8(4-7)12(19)16-10-5-15-17-11(10)6-18/h1-3,5-6H,4H2,(H,15,17)(H,16,19)
InChIKeyRRJYNRIOEWMLLH-UHFFFAOYSA-N
XLogP2.20
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide (CID 143263537) is 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide is O=Cc1[nH]ncc1NC(=O)C1=C(F)C=CC=C(F)C1.
What is the InChIKey of 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is RRJYNRIOEWMLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O2/c13-7-2-1-3-9(14)8(4-7)12(19)16-10-5-15-17-11(10)6-18/h1-3,5-6H,4H2,(H,15,17)(H,16,19).
What are the key properties of 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide?
2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 265.22 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 143263537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).