N-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide

C25H21F3N4O2 — CID 60599777

IUPACN-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)C(=O)c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C25H21F3N4O2/c1-4-11-31(15-19-8-5-7-18(12-19)14-29)24(34)23(33)22-16(2)30-32(17(22)3)21-10-6-9-20(13-21)25(26,27)28/h4-10,12-13H,1,11,15H2,2-3H3
InChIKeyXPKGIRHWDXQCOF-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.78
Rot. Bonds7

About N-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide

N-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 60599777) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide
PubChem CID60599777
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC NameN-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)C(=O)c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C25H21F3N4O2/c1-4-11-31(15-19-8-5-7-18(12-19)14-29)24(34)23(33)22-16(2)30-32(17(22)3)21-10-6-9-20(13-21)25(26,27)28/h4-10,12-13H,1,11,15H2,2-3H3
InChIKeyXPKGIRHWDXQCOF-UHFFFAOYSA-N
XLogP4.78
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide
CID 24545214
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate
CID 7131608
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 56522316
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-oxoacetamide
CID 24551164
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 137294415
3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide
CID 46592748
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide
CID 38148105
1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione
CID 46651984
N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 55733995
methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate
CID 55758859
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 24538405
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 46592151

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide (CID 60599777) is N-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide is C=CCN(Cc1cccc(C#N)c1)C(=O)C(=O)c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide?
The InChIKey is XPKGIRHWDXQCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-4-11-31(15-19-8-5-7-18(12-19)14-29)24(34)23(33)22-16(2)30-32(17(22)3)21-10-6-9-20(13-21)25(26,27)28/h4-10,12-13H,1,11,15H2,2-3H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide?
N-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 466.46 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 60599777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).