2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile

C13H13FN4 — CID 79054970

IUPAC2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile
SMILESCc1cc(F)cc(NC(C#N)c2cnn(C)c2)c1
InChIInChI=1S/C13H13FN4/c1-9-3-11(14)5-12(4-9)17-13(6-15)10-7-16-18(2)8-10/h3-5,7-8,13,17H,1-2H3
InChIKeyIIEYHPUGZWVOKV-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.54
Rot. Bonds3

About 2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile

2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile (PubChem CID 79054970) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile
PubChem CID79054970
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile
SMILESCc1cc(F)cc(NC(C#N)c2cnn(C)c2)c1
InChIInChI=1S/C13H13FN4/c1-9-3-11(14)5-12(4-9)17-13(6-15)10-7-16-18(2)8-10/h3-5,7-8,13,17H,1-2H3
InChIKeyIIEYHPUGZWVOKV-UHFFFAOYSA-N
XLogP2.54
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile?
The IUPAC name of 2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile (CID 79054970) is 2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile?
The canonical SMILES for 2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile is Cc1cc(F)cc(NC(C#N)c2cnn(C)c2)c1.
What is the InChIKey of 2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile?
The InChIKey is IIEYHPUGZWVOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4/c1-9-3-11(14)5-12(4-9)17-13(6-15)10-7-16-18(2)8-10/h3-5,7-8,13,17H,1-2H3.
What are the key properties of 2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile?
2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile has a molecular weight of 244.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile is sourced from PubChem (CID 79054970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).