4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile

C24H27ClN4O2 — CID 53363515

IUPAC4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C24H27ClN4O2/c1-17-23(18(2)29(27-17)13-20-6-4-5-7-24(20)25)15-28(3)14-21(30)16-31-22-10-8-19(12-26)9-11-22/h4-11,21,30H,13-16H2,1-3H3
InChIKeyXYKRRSKYFPOBFH-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.95
Rot. Bonds9

About 4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile

4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile (PubChem CID 53363515) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile
PubChem CID53363515
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C24H27ClN4O2/c1-17-23(18(2)29(27-17)13-20-6-4-5-7-24(20)25)15-28(3)14-21(30)16-31-22-10-8-19(12-26)9-11-22/h4-11,21,30H,13-16H2,1-3H3
InChIKeyXYKRRSKYFPOBFH-UHFFFAOYSA-N
XLogP3.95
TPSA74.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Chloro-5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-benzonitrile
CID 21949909
1-(4-Chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol
CID 46927888
1-(3,5-dimethyl-1H-pyrazol-1-yl)-3-(p-tolyloxy)propan-2-ol
CID 3144351
1-[[1-[(2-Chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
CID 4840815
(3S,4R)-4-[5-(4-Chloro-phenyl)-pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-chroman-6-carbonitrile
CID 44564202
1-(((1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl)(methyl)amino)-3-phenoxypropan-2-ol
CID 53363341
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45165675
5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5287076
2-Chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-benzonitrile
CID 10267967
4-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile
CID 45486826
3-Chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-benzonitrile
CID 45486877
1-[[1-[(2-Ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
CID 51036773

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile (CID 53363515) is 4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile is Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is XYKRRSKYFPOBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-17-23(18(2)29(27-17)13-20-6-4-5-7-24(20)25)15-28(3)14-21(30)16-31-22-10-8-19(12-26)9-11-22/h4-11,21,30H,13-16H2,1-3H3.
What are the key properties of 4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile?
4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 438.96 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 53363515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).