3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile

C20H19ClN4O — CID 69362450

IUPAC3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile
SMILESCc1ccc(CNCc2n[nH]c(C)c2Oc2cc(Cl)cc(C#N)c2)cc1
InChIInChI=1S/C20H19ClN4O/c1-13-3-5-15(6-4-13)11-23-12-19-20(14(2)24-25-19)26-18-8-16(10-22)7-17(21)9-18/h3-9,23H,11-12H2,1-2H3,(H,24,25)
InChIKeyWGDWXVZVPDRVIG-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.63
Rot. Bonds6

About 3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile

3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile (PubChem CID 69362450) has the molecular formula C20H19ClN4O and a molecular weight of 366.85 g/mol. Its IUPAC name is 3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile
PubChem CID69362450
Molecular FormulaC20H19ClN4O
Molecular Weight366.85 g/mol
Exact Mass366.12
IUPAC Name3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile
SMILESCc1ccc(CNCc2n[nH]c(C)c2Oc2cc(Cl)cc(C#N)c2)cc1
InChIInChI=1S/C20H19ClN4O/c1-13-3-5-15(6-4-13)11-23-12-19-20(14(2)24-25-19)26-18-8-16(10-22)7-17(21)9-18/h3-9,23H,11-12H2,1-2H3,(H,24,25)
InChIKeyWGDWXVZVPDRVIG-UHFFFAOYSA-N
XLogP4.63
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 141162673
3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile
CID 142181225
5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile
CID 22337711
4-[3-chloro-5-(iodomethyl)phenoxy]-3-ethyl-5-methyl-1H-pyrazole
CID 89363553
3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile
CID 56833747
2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile
CID 83072628
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
2-methyl-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile
CID 114765767
5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 135037040
3-[3-[4-(3,5-dichlorophenoxy)-5-methyl-1H-pyrazol-3-yl]propyl]pyridine
CID 58077294
3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile
CID 90912515
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile (CID 69362450) is 3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile is Cc1ccc(CNCc2n[nH]c(C)c2Oc2cc(Cl)cc(C#N)c2)cc1.
What is the InChIKey of 3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile?
The InChIKey is WGDWXVZVPDRVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O/c1-13-3-5-15(6-4-13)11-23-12-19-20(14(2)24-25-19)26-18-8-16(10-22)7-17(21)9-18/h3-9,23H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile?
3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile has a molecular weight of 366.85 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile is sourced from PubChem (CID 69362450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).