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

C21H20ClN3O2 — CID 46680579

IUPACN-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(NCCOc1ccc(Cl)cc1)c1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C21H20ClN3O2/c22-15-9-11-17(12-10-15)27-14-13-23-21(26)20-18-7-4-8-19(18)25(24-20)16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,23,26)
InChIKeyOTIICVSCWQWGMG-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.82
Rot. Bonds6

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

N-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 46680579) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
PubChem CID46680579
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(NCCOc1ccc(Cl)cc1)c1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C21H20ClN3O2/c22-15-9-11-17(12-10-15)27-14-13-23-21(26)20-18-7-4-8-19(18)25(24-20)16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,23,26)
InChIKeyOTIICVSCWQWGMG-UHFFFAOYSA-N
XLogP3.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 30098859
N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55598782
N-[3-(methylamino)propyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119430820
N-(2-hydroxyethyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 78888197
1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55975088
1-phenyl-N-(3-phenylsulfanylpropyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46563272
N-[3-(2-fluorophenoxy)propyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18288305
2-[(1-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]acetic acid
CID 175587571
N-[3-(dimethylamino)propyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389156
1-phenyl-N-(2-piperazin-1-ylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 126771769
N-(3-aminobutyl)-1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;hydrochloride
CID 119496276
N'-benzoyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 46682483

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 46680579) is N-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is O=C(NCCOc1ccc(Cl)cc1)c1nn(-c2ccccc2)c2c1CCC2.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is OTIICVSCWQWGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c22-15-9-11-17(12-10-15)27-14-13-23-21(26)20-18-7-4-8-19(18)25(24-20)16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,23,26).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
N-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 381.86 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 46680579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).