3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile

C14H14F2N4 — CID 107038344

IUPAC3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile
SMILESCC(C)n1cc(NCc2c(F)cc(C#N)cc2F)cn1
InChIInChI=1S/C14H14F2N4/c1-9(2)20-8-11(6-19-20)18-7-12-13(15)3-10(5-17)4-14(12)16/h3-4,6,8-9,18H,7H2,1-2H3
InChIKeyMDDXCVSTKJRQCD-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.23
Rot. Bonds4

About 3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile

3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile (PubChem CID 107038344) has the molecular formula C14H14F2N4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile
PubChem CID107038344
Molecular FormulaC14H14F2N4
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Name3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile
SMILESCC(C)n1cc(NCc2c(F)cc(C#N)cc2F)cn1
InChIInChI=1S/C14H14F2N4/c1-9(2)20-8-11(6-19-20)18-7-12-13(15)3-10(5-17)4-14(12)16/h3-4,6,8-9,18H,7H2,1-2H3
InChIKeyMDDXCVSTKJRQCD-UHFFFAOYSA-N
XLogP3.23
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 81145371
3,5-difluoro-4-[[(1-methyl-6-oxo-3-pyridinyl)amino]methyl]benzonitrile
CID 107038073
4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037544
4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile
CID 107039064
N-(3-methylbutyl)-1-propan-2-ylpyrazol-4-amine
CID 62903175
3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107037876
4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107037464
4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile
CID 107143611
1-propan-2-yl-N-[(4-propan-2-ylphenyl)methyl]pyrazol-4-amine
CID 62904044
4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107679307
3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile
CID 107037630
N-[(3,4-dibromophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 115881219

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile (CID 107038344) is 3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile is CC(C)n1cc(NCc2c(F)cc(C#N)cc2F)cn1.
What is the InChIKey of 3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile?
The InChIKey is MDDXCVSTKJRQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4/c1-9(2)20-8-11(6-19-20)18-7-12-13(15)3-10(5-17)4-14(12)16/h3-4,6,8-9,18H,7H2,1-2H3.
What are the key properties of 3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile?
3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile has a molecular weight of 276.29 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 107038344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).