4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile

C18H21N3O3S — CID 16662425

IUPAC4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
SMILESCc1cc(Oc2c(C3CC3)nn(CS(C)(=O)=O)c2C)cc(C)c1C#N
InChIInChI=1S/C18H21N3O3S/c1-11-7-15(8-12(2)16(11)9-19)24-18-13(3)21(10-25(4,22)23)20-17(18)14-5-6-14/h7-8,14H,5-6,10H2,1-4H3
InChIKeyQSFGZNVRVZHUGV-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.35
Rot. Bonds5

About 4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile

4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile (PubChem CID 16662425) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
PubChem CID16662425
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
SMILESCc1cc(Oc2c(C3CC3)nn(CS(C)(=O)=O)c2C)cc(C)c1C#N
InChIInChI=1S/C18H21N3O3S/c1-11-7-15(8-12(2)16(11)9-19)24-18-13(3)21(10-25(4,22)23)20-17(18)14-5-6-14/h7-8,14H,5-6,10H2,1-4H3
InChIKeyQSFGZNVRVZHUGV-UHFFFAOYSA-N
XLogP3.35
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile 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

Lersivirine
CID 16739244
3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methyl-benzonitrile
CID 21949852
4-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,6-dimethyl-benzonitrile
CID 9879835
4-[3-Cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
CID 25052627
4-[3,5-Dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2-fluorobenzonitrile
CID 16662279
4-[3,5-Dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile
CID 16662281
3,5-Dicyclopropyl-4-(3,4-difluorophenoxy)-1-(methylsulfonylmethyl)pyrazole
CID 16662350
3,5-Dicyclopropyl-1-(methylsulfonylmethyl)-4-(3,4,5-trifluorophenoxy)pyrazole
CID 16662351
3,5-Dicyclopropyl-4-(3,5-difluorophenoxy)-1-(methylsulfonylmethyl)pyrazole
CID 16662352
3,5-Dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole
CID 16662353
4-[3,5-Dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile
CID 16662509
4-[3-Cyclopropyl-5-methyl-1-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
CID 44512726

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
The IUPAC name of 4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile (CID 16662425) is 4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile.
What is the SMILES notation for 4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
The canonical SMILES for 4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile is Cc1cc(Oc2c(C3CC3)nn(CS(C)(=O)=O)c2C)cc(C)c1C#N.
What is the InChIKey of 4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
The InChIKey is QSFGZNVRVZHUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-11-7-15(8-12(2)16(11)9-19)24-18-13(3)21(10-25(4,22)23)20-17(18)14-5-6-14/h7-8,14H,5-6,10H2,1-4H3.
What are the key properties of 4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile has a molecular weight of 359.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile is sourced from PubChem (CID 16662425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).