3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile

C16H19FN4 — CID 43647744

IUPAC3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile
SMILESCCNCc1c(C)nn(Cc2cc(C#N)ccc2F)c1C
InChIInChI=1S/C16H19FN4/c1-4-19-9-15-11(2)20-21(12(15)3)10-14-7-13(8-18)5-6-16(14)17/h5-7,19H,4,9-10H2,1-3H3
InChIKeyLJOHNSAJRVTPOZ-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.67
Rot. Bonds5

About 3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile

3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 43647744) has the molecular formula C16H19FN4 and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID43647744
Molecular FormulaC16H19FN4
Molecular Weight286.35 g/mol
Exact Mass286.16
IUPAC Name3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile
SMILESCCNCc1c(C)nn(Cc2cc(C#N)ccc2F)c1C
InChIInChI=1S/C16H19FN4/c1-4-19-9-15-11(2)20-21(12(15)3)10-14-7-13(8-18)5-6-16(14)17/h5-7,19H,4,9-10H2,1-3H3
InChIKeyLJOHNSAJRVTPOZ-UHFFFAOYSA-N
XLogP2.67
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 102669402
N-[[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 114930880
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
CID 106718650
3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647905
4-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647628
3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile
CID 112705360
3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647689
4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 107906593
3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458941
N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 43659086
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 43647767
[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647471

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile (CID 43647744) is 3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile is CCNCc1c(C)nn(Cc2cc(C#N)ccc2F)c1C.
What is the InChIKey of 3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is LJOHNSAJRVTPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4/c1-4-19-9-15-11(2)20-21(12(15)3)10-14-7-13(8-18)5-6-16(14)17/h5-7,19H,4,9-10H2,1-3H3.
What are the key properties of 3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile?
3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 286.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 43647744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).