N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

C24H21FN4O2 — CID 55810911

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1
InChIInChI=1S/C24H21FN4O2/c1-3-16-6-4-7-18(14-16)26-22(30)15-28(2)24(31)23-20-8-5-9-21(20)29(27-23)19-12-10-17(25)11-13-19/h1,4,6-7,10-14H,5,8-9,15H2,2H3,(H,26,30)
InChIKeyAMZCQMQIMZJOEY-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.19
Rot. Bonds5

About N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 55810911) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
PubChem CID55810911
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1
InChIInChI=1S/C24H21FN4O2/c1-3-16-6-4-7-18(14-16)26-22(30)15-28(2)24(31)23-20-8-5-9-21(20)29(27-23)19-12-10-17(25)11-13-19/h1,4,6-7,10-14H,5,8-9,15H2,2H3,(H,26,30)
InChIKeyAMZCQMQIMZJOEY-UHFFFAOYSA-N
XLogP3.19
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]acetic acid
CID 119172389
1-(4-fluorophenyl)-N-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25492258
N-[3-[ethyl(methyl)amino]phenyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 71881123
N-[(3-chlorophenyl)methyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17498296
N-(3-fluorophenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25400778
2-[ethyl-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetic acid
CID 119206416
N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55810939
1-(4-fluorophenyl)-N-[3-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16618962
N-(3-bromophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16581187
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 47049032
1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55863905

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 55810911) is N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is C#Cc1cccc(NC(=O)CN(C)C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is AMZCQMQIMZJOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-3-16-6-4-7-18(14-16)26-22(30)15-28(2)24(31)23-20-8-5-9-21(20)29(27-23)19-12-10-17(25)11-13-19/h1,4,6-7,10-14H,5,8-9,15H2,2H3,(H,26,30).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 55810911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).