3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile

C22H20ClN5O2 — CID 142181234

IUPAC3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile
SMILESCc1nn(CN(CCO)Cc2ccc(C#N)cc2)cc1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C22H20ClN5O2/c1-16-22(30-21-9-19(12-25)8-20(23)10-21)14-28(26-16)15-27(6-7-29)13-18-4-2-17(11-24)3-5-18/h2-5,8-10,14,29H,6-7,13,15H2,1H3
InChIKeyLAUWUNWKWAZISQ-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.83
Rot. Bonds8

About 3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile

3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile (PubChem CID 142181234) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile
PubChem CID142181234
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile
SMILESCc1nn(CN(CCO)Cc2ccc(C#N)cc2)cc1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C22H20ClN5O2/c1-16-22(30-21-9-19(12-25)8-20(23)10-21)14-28(26-16)15-27(6-7-29)13-18-4-2-17(11-24)3-5-18/h2-5,8-10,14,29H,6-7,13,15H2,1H3
InChIKeyLAUWUNWKWAZISQ-UHFFFAOYSA-N
XLogP3.83
TPSA98.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-5-[1-[[(4-cyanophenyl)methylamino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile
CID 142181225
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734
3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355292
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methylpyrazol-3-yl)acetamide
CID 67481878
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide
CID 67481765
4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile
CID 110898500
3-chloro-5-[(3-chloro-6-methyl-2-oxo-1H-pyridin-4-yl)oxy]benzonitrile
CID 59529755
4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile
CID 110909459
4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 110010000
3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile
CID 89267976
3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile
CID 59529751
3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile
CID 58907201

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile (CID 142181234) is 3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile is Cc1nn(CN(CCO)Cc2ccc(C#N)cc2)cc1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile?
The InChIKey is LAUWUNWKWAZISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-16-22(30-21-9-19(12-25)8-20(23)10-21)14-28(26-16)15-27(6-7-29)13-18-4-2-17(11-24)3-5-18/h2-5,8-10,14,29H,6-7,13,15H2,1H3.
What are the key properties of 3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile?
3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile has a molecular weight of 421.89 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-[[(4-cyanophenyl)methyl-(2-hydroxyethyl)amino]methyl]-3-methylpyrazol-4-yl]oxybenzonitrile is sourced from PubChem (CID 142181234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).