5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile

C14H4ClF7N4O2 — CID 18691515

IUPAC5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c(N)c1C(=O)C(F)(F)F
InChIInChI=1S/C14H4ClF7N4O2/c15-6-1-4-5(14(21,22)28-13(4,19)20)2-8(6)26-11(24)9(7(3-23)25-26)10(27)12(16,17)18/h1-2H,24H2
InChIKeyWJCRJCVOCQCEPX-UHFFFAOYSA-N
MW428.65 g/mol
LogP3.85
Rot. Bonds2

About 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile

5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile (PubChem CID 18691515) has the molecular formula C14H4ClF7N4O2 and a molecular weight of 428.65 g/mol. Its IUPAC name is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile
PubChem CID18691515
Molecular FormulaC14H4ClF7N4O2
Molecular Weight428.65 g/mol
Exact Mass427.99
IUPAC Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c(N)c1C(=O)C(F)(F)F
InChIInChI=1S/C14H4ClF7N4O2/c15-6-1-4-5(14(21,22)28-13(4,19)20)2-8(6)26-11(24)9(7(3-23)25-26)10(27)12(16,17)18/h1-2H,24H2
InChIKeyWJCRJCVOCQCEPX-UHFFFAOYSA-N
XLogP3.85
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile (CID 18691515) is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c(N)c1C(=O)C(F)(F)F.
What is the InChIKey of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile?
The InChIKey is WJCRJCVOCQCEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4ClF7N4O2/c15-6-1-4-5(14(21,22)28-13(4,19)20)2-8(6)26-11(24)9(7(3-23)25-26)10(27)12(16,17)18/h1-2H,24H2.
What are the key properties of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile?
5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile has a molecular weight of 428.65 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 18691515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).