1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide

C15H11F2N3O — CID 144793261

IUPAC1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide
SMILESC#Cc1cccc(-n2nc(C(N)=O)c3c2CC(F)(F)C3)c1
InChIInChI=1S/C15H11F2N3O/c1-2-9-4-3-5-10(6-9)20-12-8-15(16,17)7-11(12)13(19-20)14(18)21/h1,3-6H,7-8H2,(H2,18,21)
InChIKeyALXCGUOQUOSLQD-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.69
Rot. Bonds2

About 1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide

1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 144793261) has the molecular formula C15H11F2N3O and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID144793261
Molecular FormulaC15H11F2N3O
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide
SMILESC#Cc1cccc(-n2nc(C(N)=O)c3c2CC(F)(F)C3)c1
InChIInChI=1S/C15H11F2N3O/c1-2-9-4-3-5-10(6-9)20-12-8-15(16,17)7-11(12)13(19-20)14(18)21/h1,3-6H,7-8H2,(H2,18,21)
InChIKeyALXCGUOQUOSLQD-UHFFFAOYSA-N
XLogP1.69
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 144793496
1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide
CID 123403814
1-(5-ethynyl-2-fluorophenyl)-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide
CID 144793009
4-(ethylamino)-1-(3-ethynylphenyl)pyrazole-3-carboxamide
CID 145143409
(5S)-1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 129155378
(5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 144793094
1-[3-[2-(2-oxocyclopentyl)ethynyl]phenyl]indazole-3-carboxamide
CID 144793521
1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 129159760
1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide
CID 145143211
acetylene;4-amino-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143343
1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 54687297
ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide
CID 158851091

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide (CID 144793261) is 1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide is C#Cc1cccc(-n2nc(C(N)=O)c3c2CC(F)(F)C3)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is ALXCGUOQUOSLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O/c1-2-9-4-3-5-10(6-9)20-12-8-15(16,17)7-11(12)13(19-20)14(18)21/h1,3-6H,7-8H2,(H2,18,21).
What are the key properties of 1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide?
1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 287.27 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 144793261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).