(4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

C22H21N3O3 — CID 37020487

IUPAC(4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2nn(-c3ccc(C)cc3)c3c2CCC3)cc1
InChIInChI=1S/C22H21N3O3/c1-14-6-10-17(11-7-14)25-20-5-3-4-19(20)21(24-25)22(27)28-18-12-8-16(9-13-18)23-15(2)26/h6-13H,3-5H2,1-2H3,(H,23,26)
InChIKeyPTPDZFZFYNNIQW-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.85
Rot. Bonds4

About (4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

(4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 37020487) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID37020487
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2nn(-c3ccc(C)cc3)c3c2CCC3)cc1
InChIInChI=1S/C22H21N3O3/c1-14-6-10-17(11-7-14)25-20-5-3-4-19(20)21(24-25)22(27)28-18-12-8-16(9-13-18)23-15(2)26/h6-13H,3-5H2,1-2H3,(H,23,26)
InChIKeyPTPDZFZFYNNIQW-UHFFFAOYSA-N
XLogP3.85
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-anilino-2-oxoethyl)-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55957907
1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16776357
N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55598782
1-(4-methylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 87046834
(4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 56809288
N-[2-(methylamino)ethyl]-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 119503192
N-(2-amino-5-methoxyphenyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 119421474
1-methyl-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389066
ethyl 1-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 9267927
[2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16581145
[4-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119559896
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of (4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 37020487) is (4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for (4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for (4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is CC(=O)Nc1ccc(OC(=O)c2nn(-c3ccc(C)cc3)c3c2CCC3)cc1.
What is the InChIKey of (4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is PTPDZFZFYNNIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14-6-10-17(11-7-14)25-20-5-3-4-19(20)21(24-25)22(27)28-18-12-8-16(9-13-18)23-15(2)26/h6-13H,3-5H2,1-2H3,(H,23,26).
What are the key properties of (4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
(4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 37020487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).