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

C21H19ClF3N3O — CID 25106570

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H19ClF3N3O/c1-13-18(14(2)28(27-13)17-6-4-3-5-7-17)11-20(29)26-12-15-10-16(21(23,24)25)8-9-19(15)22/h3-10H,11-12H2,1-2H3,(H,26,29)
InChIKeyLDAPVYZDYRUOCT-UHFFFAOYSA-N
MW421.85 g/mol
LogP5.02
Rot. Bonds5

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

N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (PubChem CID 25106570) has the molecular formula C21H19ClF3N3O and a molecular weight of 421.85 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
PubChem CID25106570
Molecular FormulaC21H19ClF3N3O
Molecular Weight421.85 g/mol
Exact Mass421.12
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H19ClF3N3O/c1-13-18(14(2)28(27-13)17-6-4-3-5-7-17)11-20(29)26-12-15-10-16(21(23,24)25)8-9-19(15)22/h3-10H,11-12H2,1-2H3,(H,26,29)
InChIKeyLDAPVYZDYRUOCT-UHFFFAOYSA-N
XLogP5.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.85
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (CID 25106570) is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The InChIKey is LDAPVYZDYRUOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O/c1-13-18(14(2)28(27-13)17-6-4-3-5-7-17)11-20(29)26-12-15-10-16(21(23,24)25)8-9-19(15)22/h3-10H,11-12H2,1-2H3,(H,26,29).
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide has a molecular weight of 421.85 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 25106570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).