N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

C22H24FN3O2 — CID 55717023

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)c1c(C)nn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C22H24FN3O2/c1-14-6-5-7-15(2)21(14)28-13-12-24-22(27)20-16(3)25-26(17(20)4)19-10-8-18(23)9-11-19/h5-11H,12-13H2,1-4H3,(H,24,27)
InChIKeyKJKSHGKQVWYUIH-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.05
Rot. Bonds6

About N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 55717023) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID55717023
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)c1c(C)nn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C22H24FN3O2/c1-14-6-5-7-15(2)21(14)28-13-12-24-22(27)20-16(3)25-26(17(20)4)19-10-8-18(23)9-11-19/h5-11H,12-13H2,1-4H3,(H,24,27)
InChIKeyKJKSHGKQVWYUIH-UHFFFAOYSA-N
XLogP4.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.05
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

1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119502383
N-[2-(ethylamino)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119507312
methyl 6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]hexanoate
CID 46657081
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]pyrazole-4-carboxamide
CID 78902280
1-(4-fluorophenyl)-N-(2-methoxyethyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915461
N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 31588579
N-(2-ethoxyethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 75461604
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55385283
N-[3-(2-methoxyethoxy)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 134029697
1-(4-fluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 29354852
1-(4-fluorophenyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 40636787
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 26446314

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 55717023) is N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is Cc1cccc(C)c1OCCNC(=O)c1c(C)nn(-c2ccc(F)cc2)c1C.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is KJKSHGKQVWYUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-14-6-5-7-15(2)21(14)28-13-12-24-22(27)20-16(3)25-26(17(20)4)19-10-8-18(23)9-11-19/h5-11H,12-13H2,1-4H3,(H,24,27).
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 55717023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).