(6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C19H19F2N3O — CID 144793496

IUPAC(6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESC#Cc1cccc(-n2nc(C(N)=O)c3c2C[C@@H](C)C(C(C)(F)F)C3)c1
InChIInChI=1S/C19H19F2N3O/c1-4-12-6-5-7-13(9-12)24-16-8-11(2)15(19(3,20)21)10-14(16)17(23-24)18(22)25/h1,5-7,9,11,15H,8,10H2,2-3H3,(H2,22,25)/t11-,15?/m1/s1
InChIKeyDKKCQCYKTZXQLR-ZRKZCGFPSA-N
MW343.38 g/mol
LogP2.96
Rot. Bonds3

About (6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

(6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 144793496) has the molecular formula C19H19F2N3O and a molecular weight of 343.38 g/mol. Its IUPAC name is (6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID144793496
Molecular FormulaC19H19F2N3O
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESC#Cc1cccc(-n2nc(C(N)=O)c3c2C[C@@H](C)C(C(C)(F)F)C3)c1
InChIInChI=1S/C19H19F2N3O/c1-4-12-6-5-7-13(9-12)24-16-8-11(2)15(19(3,20)21)10-14(16)17(23-24)18(22)25/h1,5-7,9,11,15H,8,10H2,2-3H3,(H2,22,25)/t11-,15?/m1/s1
InChIKeyDKKCQCYKTZXQLR-ZRKZCGFPSA-N
XLogP2.96
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.96
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

1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide
CID 144793261
(5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 144793094
(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
1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide
CID 123403814
4-(ethylamino)-1-(3-ethynylphenyl)pyrazole-3-carboxamide
CID 145143409
1-(5-ethynyl-2-fluorophenyl)-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide
CID 144793009
acetylene;4-amino-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143343
1-(3-ethynylphenyl)-4-methylpiperidine-2,6-dione
CID 62934823
1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide
CID 145143211
1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 129159760
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143357
acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143188

Frequently Asked Questions

What is the IUPAC name of (6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of (6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 144793496) is (6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for (6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for (6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is C#Cc1cccc(-n2nc(C(N)=O)c3c2C[C@@H](C)C(C(C)(F)F)C3)c1.
What is the InChIKey of (6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is DKKCQCYKTZXQLR-ZRKZCGFPSA-N. The full InChI is InChI=1S/C19H19F2N3O/c1-4-12-6-5-7-13(9-12)24-16-8-11(2)15(19(3,20)21)10-14(16)17(23-24)18(22)25/h1,5-7,9,11,15H,8,10H2,2-3H3,(H2,22,25)/t11-,15?/m1/s1.
What are the key properties of (6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
(6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 144793496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).