butyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate

C17H16ClF3N4O2 — CID 13281517

IUPACbutyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate
SMILESCCCCOC(=O)CNc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H16ClF3N4O2/c1-2-3-6-27-15(26)10-23-16-11(8-22)9-24-25(16)14-5-4-12(7-13(14)18)17(19,20)21/h4-5,7,9,23H,2-3,6,10H2,1H3
InChIKeyKBEMDCUMCDOJJA-UHFFFAOYSA-N
MW400.79 g/mol
LogP4.17
Rot. Bonds7

About butyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate

butyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate (PubChem CID 13281517) has the molecular formula C17H16ClF3N4O2 and a molecular weight of 400.79 g/mol. Its IUPAC name is butyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate
PubChem CID13281517
Molecular FormulaC17H16ClF3N4O2
Molecular Weight400.79 g/mol
Exact Mass400.09
IUPAC Namebutyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate
SMILESCCCCOC(=O)CNc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H16ClF3N4O2/c1-2-3-6-27-15(26)10-23-16-11(8-22)9-24-25(16)14-5-4-12(7-13(14)18)17(19,20)21/h4-5,7,9,23H,2-3,6,10H2,1H3
InChIKeyKBEMDCUMCDOJJA-UHFFFAOYSA-N
XLogP4.17
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 butyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate?
The IUPAC name of butyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate (CID 13281517) is butyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate.
What is the SMILES notation for butyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate?
The canonical SMILES for butyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate is CCCCOC(=O)CNc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of butyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate?
The InChIKey is KBEMDCUMCDOJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O2/c1-2-3-6-27-15(26)10-23-16-11(8-22)9-24-25(16)14-5-4-12(7-13(14)18)17(19,20)21/h4-5,7,9,23H,2-3,6,10H2,1H3.
What are the key properties of butyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate?
butyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate has a molecular weight of 400.79 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate is sourced from PubChem (CID 13281517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).