3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile

C11H9FN4 — CID 102815375

IUPAC3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile
SMILESCn1cc(Nc2cc(F)cc(C#N)c2)cn1
InChIInChI=1S/C11H9FN4/c1-16-7-11(6-14-16)15-10-3-8(5-13)2-9(12)4-10/h2-4,6-7,15H,1H3
InChIKeyPPPOIZWWFPYGNM-UHFFFAOYSA-N
MW216.22 g/mol
LogP2.17
Rot. Bonds2

About 3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile

3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile (PubChem CID 102815375) has the molecular formula C11H9FN4 and a molecular weight of 216.22 g/mol. Its IUPAC name is 3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile
PubChem CID102815375
Molecular FormulaC11H9FN4
Molecular Weight216.22 g/mol
Exact Mass216.08
IUPAC Name3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile
SMILESCn1cc(Nc2cc(F)cc(C#N)c2)cn1
InChIInChI=1S/C11H9FN4/c1-16-7-11(6-14-16)15-10-3-8(5-13)2-9(12)4-10/h2-4,6-7,15H,1H3
InChIKeyPPPOIZWWFPYGNM-UHFFFAOYSA-N
XLogP2.17
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-methylpyrazol-4-yl)amino]pyridine-2-carbonitrile
CID 62926735
3-(4-chloroanilino)-5-fluorobenzonitrile
CID 102815066
2-fluoro-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 78916028
3-fluoro-5-(2-methylsulfanylanilino)benzonitrile
CID 107644883
3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile
CID 102816232
3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile
CID 102815682
6-[(1-methylpyrazol-4-yl)amino]-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile
CID 164564729
3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977
N-[(1-fluorocyclopropyl)methyl]-1-methylpyrazol-4-amine
CID 130614621
3-(2,6-diethylanilino)-5-fluorobenzonitrile
CID 102814879
N-(2,6-difluorophenyl)-1-methylpyrazol-4-amine
CID 82536854
3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile
CID 81293517

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile?
The IUPAC name of 3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile (CID 102815375) is 3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile is Cn1cc(Nc2cc(F)cc(C#N)c2)cn1.
What is the InChIKey of 3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile?
The InChIKey is PPPOIZWWFPYGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4/c1-16-7-11(6-14-16)15-10-3-8(5-13)2-9(12)4-10/h2-4,6-7,15H,1H3.
What are the key properties of 3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile?
3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile has a molecular weight of 216.22 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 102815375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).