2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide

C18H19ClF3N5O — CID 57228730

IUPAC2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide
SMILESCCCCCNC(=O)Cc1c(C#N)c(N)nn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H19ClF3N5O/c1-2-3-4-7-25-16(28)9-15-12(10-23)17(24)26-27(15)14-6-5-11(8-13(14)19)18(20,21)22/h5-6,8H,2-4,7,9H2,1H3,(H2,24,26)(H,25,28)
InChIKeyRXFHXELXHDQACF-UHFFFAOYSA-N
MW413.83 g/mol
LogP3.85
Rot. Bonds7

About 2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide

2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide (PubChem CID 57228730) has the molecular formula C18H19ClF3N5O and a molecular weight of 413.83 g/mol. Its IUPAC name is 2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide.

Molecular Properties

Compound Name2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide
PubChem CID57228730
Molecular FormulaC18H19ClF3N5O
Molecular Weight413.83 g/mol
Exact Mass413.12
IUPAC Name2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide
SMILESCCCCCNC(=O)Cc1c(C#N)c(N)nn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H19ClF3N5O/c1-2-3-4-7-25-16(28)9-15-12(10-23)17(24)26-27(15)14-6-5-11(8-13(14)19)18(20,21)22/h5-6,8H,2-4,7,9H2,1H3,(H2,24,26)(H,25,28)
InChIKeyRXFHXELXHDQACF-UHFFFAOYSA-N
XLogP3.85
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide?
The IUPAC name of 2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide (CID 57228730) is 2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide.
What is the SMILES notation for 2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide?
The canonical SMILES for 2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide is CCCCCNC(=O)Cc1c(C#N)c(N)nn1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide?
The InChIKey is RXFHXELXHDQACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O/c1-2-3-4-7-25-16(28)9-15-12(10-23)17(24)26-27(15)14-6-5-11(8-13(14)19)18(20,21)22/h5-6,8H,2-4,7,9H2,1H3,(H2,24,26)(H,25,28).
What are the key properties of 2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide?
2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide has a molecular weight of 413.83 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-N-pentylacetamide is sourced from PubChem (CID 57228730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).