3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile

C14H14F2N4 — CID 107038646

IUPAC3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile
SMILESCn1cc(CCNCc2c(F)cc(C#N)cc2F)cn1
InChIInChI=1S/C14H14F2N4/c1-20-9-10(7-19-20)2-3-18-8-12-13(15)4-11(6-17)5-14(12)16/h4-5,7,9,18H,2-3,8H2,1H3
InChIKeyJVCNJHLTPHWQLO-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.90
Rot. Bonds5

About 3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile

3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile (PubChem CID 107038646) has the molecular formula C14H14F2N4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile
PubChem CID107038646
Molecular FormulaC14H14F2N4
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Name3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile
SMILESCn1cc(CCNCc2c(F)cc(C#N)cc2F)cn1
InChIInChI=1S/C14H14F2N4/c1-20-9-10(7-19-20)2-3-18-8-12-13(15)4-11(6-17)5-14(12)16/h4-5,7,9,18H,2-3,8H2,1H3
InChIKeyJVCNJHLTPHWQLO-UHFFFAOYSA-N
XLogP1.90
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730093
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile
CID 107166306
3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile
CID 107038139
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107037514
2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile
CID 80688978
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile
CID 107039064
4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166910
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
2-[(1-methylpyrazol-4-yl)methylamino]pyridine-4-carbonitrile
CID 55150359

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile (CID 107038646) is 3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile is Cn1cc(CCNCc2c(F)cc(C#N)cc2F)cn1.
What is the InChIKey of 3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile?
The InChIKey is JVCNJHLTPHWQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4/c1-20-9-10(7-19-20)2-3-18-8-12-13(15)4-11(6-17)5-14(12)16/h4-5,7,9,18H,2-3,8H2,1H3.
What are the key properties of 3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile?
3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile has a molecular weight of 276.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 107038646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).