5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile

C20H17N5O — CID 141162673

IUPAC5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile
SMILESCc1[nH]nc(CNCc2ccccc2)c1Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C20H17N5O/c1-14-20(26-18-8-16(10-21)7-17(9-18)11-22)19(25-24-14)13-23-12-15-5-3-2-4-6-15/h2-9,23H,12-13H2,1H3,(H,24,25)
InChIKeyWKSNIGXTRJRMCC-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.54
Rot. Bonds6

About 5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile

5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile (PubChem CID 141162673) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile
PubChem CID141162673
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile
SMILESCc1[nH]nc(CNCc2ccccc2)c1Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C20H17N5O/c1-14-20(26-18-8-16(10-21)7-17(9-18)11-22)19(25-24-14)13-23-12-15-5-3-2-4-6-15/h2-9,23H,12-13H2,1H3,(H,24,25)
InChIKeyWKSNIGXTRJRMCC-UHFFFAOYSA-N
XLogP3.54
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile
CID 69362450
5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile
CID 22337711
5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 135037040
5-phenoxybenzene-1,3-dicarbonitrile
CID 76539682
N-benzyl-2-(3-cyanophenoxy)acetamide
CID 2591402
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
ethane;3-methyl-5-phenoxybenzonitrile
CID 145044445
4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile
CID 60957812
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile (CID 141162673) is 5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile is Cc1[nH]nc(CNCc2ccccc2)c1Oc1cc(C#N)cc(C#N)c1.
What is the InChIKey of 5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
The InChIKey is WKSNIGXTRJRMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-14-20(26-18-8-16(10-21)7-17(9-18)11-22)19(25-24-14)13-23-12-15-5-3-2-4-6-15/h2-9,23H,12-13H2,1H3,(H,24,25).
What are the key properties of 5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile has a molecular weight of 343.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 141162673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).