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

C21H20F3N3O2 — CID 55385283

IUPACN-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H20F3N3O2/c1-13-19(14(2)27(26-13)17-7-5-16(22)6-8-17)20(28)25-12-11-15-3-9-18(10-4-15)29-21(23)24/h3-10,21H,11-12H2,1-2H3,(H,25,28)
InChIKeyOROAOGWTEXFSBO-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.20
Rot. Bonds7

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

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 55385283) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID55385283
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H20F3N3O2/c1-13-19(14(2)27(26-13)17-7-5-16(22)6-8-17)20(28)25-12-11-15-3-9-18(10-4-15)29-21(23)24/h3-10,21H,11-12H2,1-2H3,(H,25,28)
InChIKeyOROAOGWTEXFSBO-UHFFFAOYSA-N
XLogP4.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119502383
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55756579
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 27191814
1-(4-fluorophenyl)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 52777542
1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 163209351
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
5-chloro-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55893310
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55717023
N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 31588579
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-4-methylbenzamide
CID 7997620
1-(4-fluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 29354852

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 55385283) is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is OROAOGWTEXFSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-13-19(14(2)27(26-13)17-7-5-16(22)6-8-17)20(28)25-12-11-15-3-9-18(10-4-15)29-21(23)24/h3-10,21H,11-12H2,1-2H3,(H,25,28).
What are the key properties of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 55385283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).