3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile

C14H21BrN4O — CID 56785510

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
SMILESCc1nn(CN(CCC#N)CC2CCOC2)c(C)c1Br
InChIInChI=1S/C14H21BrN4O/c1-11-14(15)12(2)19(17-11)10-18(6-3-5-16)8-13-4-7-20-9-13/h13H,3-4,6-10H2,1-2H3
InChIKeyGIILGCPNUXZTJX-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.47
Rot. Bonds6

About 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile (PubChem CID 56785510) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
PubChem CID56785510
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
SMILESCc1nn(CN(CCC#N)CC2CCOC2)c(C)c1Br
InChIInChI=1S/C14H21BrN4O/c1-11-14(15)12(2)19(17-11)10-18(6-3-5-16)8-13-4-7-20-9-13/h13H,3-4,6-10H2,1-2H3
InChIKeyGIILGCPNUXZTJX-UHFFFAOYSA-N
XLogP2.47
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-cyclopentylethyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
CID 96509650
3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 95598071
3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
CID 95633268
3-[(3-methoxyphenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
CID 56794343
3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
CID 75373487
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 97219412
3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 100642111
3-[(4-chloro-2-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 100637311
3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile
CID 63286499
5-amino-3-methyl-1-(oxolan-3-ylmethyl)pyrazole-4-carbonitrile
CID 75380519
4-bromo-3,5-dimethyl-1-[[(2S)-oxiran-2-yl]methyl]pyrazole
CID 130493030
4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole
CID 123139283

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile (CID 56785510) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile is Cc1nn(CN(CCC#N)CC2CCOC2)c(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile?
The InChIKey is GIILGCPNUXZTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-11-14(15)12(2)19(17-11)10-18(6-3-5-16)8-13-4-7-20-9-13/h13H,3-4,6-10H2,1-2H3.
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile has a molecular weight of 341.25 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 56785510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).