N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide

C21H16ClF3N4O — CID 55755436

IUPACN-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H16ClF3N4O/c1-12-18(10-20(30)27-16-7-6-14(11-26)19(22)9-16)13(2)29(28-12)17-5-3-4-15(8-17)21(23,24)25/h3-9H,10H2,1-2H3,(H,27,30)
InChIKeyYWOIZLVARWXGNG-UHFFFAOYSA-N
MW432.83 g/mol
LogP5.21
Rot. Bonds4

About N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide

N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide (PubChem CID 55755436) has the molecular formula C21H16ClF3N4O and a molecular weight of 432.83 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
PubChem CID55755436
Molecular FormulaC21H16ClF3N4O
Molecular Weight432.83 g/mol
Exact Mass432.10
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H16ClF3N4O/c1-12-18(10-20(30)27-16-7-6-14(11-26)19(22)9-16)13(2)29(28-12)17-5-3-4-15(8-17)21(23,24)25/h3-9H,10H2,1-2H3,(H,27,30)
InChIKeyYWOIZLVARWXGNG-UHFFFAOYSA-N
XLogP5.21
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.83
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 55757369
2-(4-chlorophenyl)-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]acetohydrazide
CID 55702683
4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide
CID 55702587
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-hydroxy-2-pyridinyl)acetamide
CID 47047946
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 55758206
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9043581
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-hydroxypropyl)acetamide
CID 78884584
N-(3-anilinopropyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 56586408
N-(3-chloro-4-cyanophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534784
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[3-(furan-2-ylmethoxymethyl)phenyl]acetamide
CID 55807038
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide
CID 38965635
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
CID 55957425

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide (CID 55755436) is N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
The InChIKey is YWOIZLVARWXGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O/c1-12-18(10-20(30)27-16-7-6-14(11-26)19(22)9-16)13(2)29(28-12)17-5-3-4-15(8-17)21(23,24)25/h3-9H,10H2,1-2H3,(H,27,30).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide has a molecular weight of 432.83 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 55755436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).