2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile

C12H10F2N4 — CID 107933811

IUPAC2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
SMILESCn1nccc1CNc1ccc(C#N)c(F)c1F
InChIInChI=1S/C12H10F2N4/c1-18-9(4-5-17-18)7-16-10-3-2-8(6-15)11(13)12(10)14/h2-5,16H,7H2,1H3
InChIKeyXOJBLLONVWRQGX-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.18
Rot. Bonds3

About 2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile

2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile (PubChem CID 107933811) has the molecular formula C12H10F2N4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
PubChem CID107933811
Molecular FormulaC12H10F2N4
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
SMILESCn1nccc1CNc1ccc(C#N)c(F)c1F
InChIInChI=1S/C12H10F2N4/c1-18-9(4-5-17-18)7-16-10-3-2-8(6-15)11(13)12(10)14/h2-5,16H,7H2,1H3
InChIKeyXOJBLLONVWRQGX-UHFFFAOYSA-N
XLogP2.18
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43433440
3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43722901
2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 107276357
5-chloro-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663388
4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663168
2,3-difluoro-4-(1,2,4-oxadiazol-3-ylmethylamino)benzonitrile
CID 114183778
2,3-difluoro-4-(prop-2-ynylamino)benzonitrile
CID 107933287
4-[2-(2-methylpyrazol-3-yl)ethylamino]benzene-1,2-dicarbonitrile
CID 107789369
4-[(4-chlorophenyl)methylamino]-2,3-difluorobenzonitrile
CID 107933302
4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile
CID 107904936
4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66078961
4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66110672

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile (CID 107933811) is 2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile is Cn1nccc1CNc1ccc(C#N)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile?
The InChIKey is XOJBLLONVWRQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4/c1-18-9(4-5-17-18)7-16-10-3-2-8(6-15)11(13)12(10)14/h2-5,16H,7H2,1H3.
What are the key properties of 2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile?
2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile has a molecular weight of 248.24 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 107933811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).