1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

C27H22N4O — CID 37030532

IUPAC1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)c3c2CCC3)cc1
InChIInChI=1S/C27H22N4O/c1-19-11-15-23(16-12-19)31-25-10-5-9-24(25)26(30-31)27(32)29-22-8-4-6-20(18-22)13-14-21-7-2-3-17-28-21/h2-4,6-8,11-12,15-18H,5,9-10H2,1H3,(H,29,32)
InChIKeyHLJSJZXJCYBPPN-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.72
Rot. Bonds3

About 1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 37030532) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
PubChem CID37030532
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)c3c2CCC3)cc1
InChIInChI=1S/C27H22N4O/c1-19-11-15-23(16-12-19)31-25-10-5-9-24(25)26(30-31)27(32)29-22-8-4-6-20(18-22)13-14-21-7-2-3-17-28-21/h2-4,6-8,11-12,15-18H,5,9-10H2,1H3,(H,29,32)
InChIKeyHLJSJZXJCYBPPN-UHFFFAOYSA-N
XLogP4.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.72
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

1-(4-methylphenyl)-N-[3-(methylsulfamoyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46468575
N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 34271307
N-(2-anilino-2-oxoethyl)-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55957907
N-(3-fluorophenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25400778
N-(3-fluoro-4-pyrazol-1-ylphenyl)-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55891896
6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46554274
4-(5-hydroxy-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 168957716
N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 18224743
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
N-[3-[(2-methoxyacetyl)amino]phenyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46585012
N-[3-(carbamoylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55824157
N-[1-(3-cyanophenyl)ethyl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 166232006

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 37030532) is 1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is Cc1ccc(-n2nc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)c3c2CCC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is HLJSJZXJCYBPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O/c1-19-11-15-23(16-12-19)31-25-10-5-9-24(25)26(30-31)27(32)29-22-8-4-6-20(18-22)13-14-21-7-2-3-17-28-21/h2-4,6-8,11-12,15-18H,5,9-10H2,1H3,(H,29,32).
What are the key properties of 1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 37030532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).