N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide

C21H20F3N3O2 — CID 55756579

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H20F3N3O2/c1-13-19(14(2)27(26-13)17-7-5-16(22)6-8-17)11-20(28)25-12-15-3-9-18(10-4-15)29-21(23)24/h3-10,21H,11-12H2,1-2H3,(H,25,28)
InChIKeyKARRBSNEFQEKOK-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.09
Rot. Bonds7

About N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide

N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 55756579) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID55756579
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H20F3N3O2/c1-13-19(14(2)27(26-13)17-7-5-16(22)6-8-17)11-20(28)25-12-15-3-9-18(10-4-15)29-21(23)24/h3-10,21H,11-12H2,1-2H3,(H,25,28)
InChIKeyKARRBSNEFQEKOK-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55385283
(2S)-2-(4-fluorophenoxy)-N'-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]propanehydrazide
CID 51959268
N-[2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]-2-methylpropanamide
CID 47044914
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55761518
N-[2-(ethylamino)-2-oxoethyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 86997975
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106744
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884101
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid
CID 119220770
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55797450
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide
CID 55760355
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 86825769
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 47048127

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide (CID 55756579) is N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide is Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is KARRBSNEFQEKOK-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)11-20(28)25-12-15-3-9-18(10-4-15)29-21(23)24/h3-10,21H,11-12H2,1-2H3,(H,25,28).
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 403.40 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 55756579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).