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

C12H4Cl2F4N4O — CID 18691523

IUPAC5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
SMILESN#Cc1cc(N)n(-c2c(Cl)cc3c(c2Cl)C(F)(F)OC3(F)F)n1
InChIInChI=1S/C12H4Cl2F4N4O/c13-6-2-5-8(12(17,18)23-11(5,15)16)9(14)10(6)22-7(20)1-4(3-19)21-22/h1-2H,20H2
InChIKeyPNPKDGQPSCENOY-UHFFFAOYSA-N
MW367.09 g/mol
LogP3.76
Rot. Bonds1

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

5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile (PubChem CID 18691523) has the molecular formula C12H4Cl2F4N4O and a molecular weight of 367.09 g/mol. Its IUPAC name is 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
PubChem CID18691523
Molecular FormulaC12H4Cl2F4N4O
Molecular Weight367.09 g/mol
Exact Mass365.97
IUPAC Name5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
SMILESN#Cc1cc(N)n(-c2c(Cl)cc3c(c2Cl)C(F)(F)OC3(F)F)n1
InChIInChI=1S/C12H4Cl2F4N4O/c13-6-2-5-8(12(17,18)23-11(5,15)16)9(14)10(6)22-7(20)1-4(3-19)21-22/h1-2H,20H2
InChIKeyPNPKDGQPSCENOY-UHFFFAOYSA-N
XLogP3.76
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.09
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile (CID 18691523) is 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile is N#Cc1cc(N)n(-c2c(Cl)cc3c(c2Cl)C(F)(F)OC3(F)F)n1.
What is the InChIKey of 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
The InChIKey is PNPKDGQPSCENOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl2F4N4O/c13-6-2-5-8(12(17,18)23-11(5,15)16)9(14)10(6)22-7(20)1-4(3-19)21-22/h1-2H,20H2.
What are the key properties of 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile has a molecular weight of 367.09 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 18691523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).