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

C12H5ClF4N4O — CID 15477349

IUPAC5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
SMILESN#Cc1cc(N)n(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)n1
InChIInChI=1S/C12H5ClF4N4O/c13-8-2-6-7(12(16,17)22-11(6,14)15)3-9(8)21-10(19)1-5(4-18)20-21/h1-3H,19H2
InChIKeyWQPCLJBRNWCHMQ-UHFFFAOYSA-N
MW332.64 g/mol
LogP3.11
Rot. Bonds1

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

5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile (PubChem CID 15477349) has the molecular formula C12H5ClF4N4O and a molecular weight of 332.64 g/mol. Its IUPAC name is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
PubChem CID15477349
Molecular FormulaC12H5ClF4N4O
Molecular Weight332.64 g/mol
Exact Mass332.01
IUPAC Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
SMILESN#Cc1cc(N)n(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)n1
InChIInChI=1S/C12H5ClF4N4O/c13-8-2-6-7(12(16,17)22-11(6,14)15)3-9(8)21-10(19)1-5(4-18)20-21/h1-3H,19H2
InChIKeyWQPCLJBRNWCHMQ-UHFFFAOYSA-N
XLogP3.11
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.64
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile (CID 15477349) is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile is N#Cc1cc(N)n(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)n1.
What is the InChIKey of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
The InChIKey is WQPCLJBRNWCHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF4N4O/c13-8-2-6-7(12(16,17)22-11(6,14)15)3-9(8)21-10(19)1-5(4-18)20-21/h1-3H,19H2.
What are the key properties of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile has a molecular weight of 332.64 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 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)pyrazole-3-carbonitrile is sourced from PubChem (CID 15477349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).