3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile

C13H12F2N4O — CID 81293517

IUPAC3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile
SMILESCOCCn1cc(Nc2c(F)cc(C#N)cc2F)cn1
InChIInChI=1S/C13H12F2N4O/c1-20-3-2-19-8-10(7-17-19)18-13-11(14)4-9(6-16)5-12(13)15/h4-5,7-8,18H,2-3H2,1H3
InChIKeyRJDZPGFMWSKUKJ-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.42
Rot. Bonds5

About 3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile

3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile (PubChem CID 81293517) has the molecular formula C13H12F2N4O and a molecular weight of 278.26 g/mol. Its IUPAC name is 3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile
PubChem CID81293517
Molecular FormulaC13H12F2N4O
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC Name3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile
SMILESCOCCn1cc(Nc2c(F)cc(C#N)cc2F)cn1
InChIInChI=1S/C13H12F2N4O/c1-20-3-2-19-8-10(7-17-19)18-13-11(14)4-9(6-16)5-12(13)15/h4-5,7-8,18H,2-3H2,1H3
InChIKeyRJDZPGFMWSKUKJ-UHFFFAOYSA-N
XLogP2.42
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile (CID 81293517) is 3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile is COCCn1cc(Nc2c(F)cc(C#N)cc2F)cn1.
What is the InChIKey of 3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile?
The InChIKey is RJDZPGFMWSKUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O/c1-20-3-2-19-8-10(7-17-19)18-13-11(14)4-9(6-16)5-12(13)15/h4-5,7-8,18H,2-3H2,1H3.
What are the key properties of 3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile?
3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile has a molecular weight of 278.26 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile is sourced from PubChem (CID 81293517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).