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

C12H8F3N3O2 — CID 143263589

IUPAC2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide
SMILESO=Cc1[nH]ncc1NC(=O)C1C=C(F)C=C(F)C=C1F
InChIInChI=1S/C12H8F3N3O2/c13-6-1-7(14)3-9(15)8(2-6)12(20)17-10-4-16-18-11(10)5-19/h1-5,8H,(H,16,18)(H,17,20)
InChIKeyFAUIDNKSTYKWRB-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.35
Rot. Bonds3

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

2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide (PubChem CID 143263589) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide
PubChem CID143263589
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Name2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide
SMILESO=Cc1[nH]ncc1NC(=O)C1C=C(F)C=C(F)C=C1F
InChIInChI=1S/C12H8F3N3O2/c13-6-1-7(14)3-9(15)8(2-6)12(20)17-10-4-16-18-11(10)5-19/h1-5,8H,(H,16,18)(H,17,20)
InChIKeyFAUIDNKSTYKWRB-UHFFFAOYSA-N
XLogP2.35
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide
CID 142995096
4-[(2,7-difluorocyclohepta-1,4,6-triene-1-carbonyl)amino]-1H-pyrazole-5-carboxamide
CID 143263402
N-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]-4-[3-(4-methylpiperazin-1-yl)propanoylamino]-1H-pyrazole-5-carboxamide
CID 143263764
N-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide
CID 143263814
N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide
CID 148855040
2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide
CID 143263413
2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide
CID 143263537
N-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide
CID 143263594
4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide
CID 143263850
N-(5-formyl-1H-pyrazol-4-yl)-2-iodopropanamide
CID 88585741
4-acetamido-1H-pyrazole-5-carboxamide;(Z)-but-2-ene;prop-1-ene
CID 142994993
fluoromethane;6-oxo-N-[5-[[(3E)-penta-1,3-dien-3-yl]carbamoyl]-1H-pyrazol-4-yl]-1H-pyridine-3-carboxamide;prop-1-ene
CID 142995000

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide?
The IUPAC name of 2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide (CID 143263589) is 2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide.
What is the SMILES notation for 2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide?
The canonical SMILES for 2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide is O=Cc1[nH]ncc1NC(=O)C1C=C(F)C=C(F)C=C1F.
What is the InChIKey of 2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide?
The InChIKey is FAUIDNKSTYKWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c13-6-1-7(14)3-9(15)8(2-6)12(20)17-10-4-16-18-11(10)5-19/h1-5,8H,(H,16,18)(H,17,20).
What are the key properties of 2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide?
2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide has a molecular weight of 283.21 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 143263589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).