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

C18H21N3OS — CID 44512726

IUPAC4-[3-cyclopropyl-5-methyl-1-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
SMILESCSCn1nc(C2CC2)c(Oc2cc(C)c(C#N)c(C)c2)c1C
InChIInChI=1S/C18H21N3OS/c1-11-7-15(8-12(2)16(11)9-19)22-18-13(3)21(10-23-4)20-17(18)14-5-6-14/h7-8,14H,5-6,10H2,1-4H3
InChIKeyPBSLFRDXHNJYDK-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.67
Rot. Bonds5

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

4-[3-cyclopropyl-5-methyl-1-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile (PubChem CID 44512726) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 4-[3-cyclopropyl-5-methyl-1-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[3-cyclopropyl-5-methyl-1-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
PubChem CID44512726
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name4-[3-cyclopropyl-5-methyl-1-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
SMILESCSCn1nc(C2CC2)c(Oc2cc(C)c(C#N)c(C)c2)c1C
InChIInChI=1S/C18H21N3OS/c1-11-7-15(8-12(2)16(11)9-19)22-18-13(3)21(10-23-4)20-17(18)14-5-6-14/h7-8,14H,5-6,10H2,1-4H3
InChIKeyPBSLFRDXHNJYDK-UHFFFAOYSA-N
XLogP4.67
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopropyl-5-methyl-1-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
The IUPAC name of 4-[3-cyclopropyl-5-methyl-1-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile (CID 44512726) is 4-[3-cyclopropyl-5-methyl-1-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile.
What is the SMILES notation for 4-[3-cyclopropyl-5-methyl-1-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
The canonical SMILES for 4-[3-cyclopropyl-5-methyl-1-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile is CSCn1nc(C2CC2)c(Oc2cc(C)c(C#N)c(C)c2)c1C.
What is the InChIKey of 4-[3-cyclopropyl-5-methyl-1-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
The InChIKey is PBSLFRDXHNJYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-11-7-15(8-12(2)16(11)9-19)22-18-13(3)21(10-23-4)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-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
4-[3-cyclopropyl-5-methyl-1-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile has a molecular weight of 327.45 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclopropyl-5-methyl-1-(methylsulfanylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile is sourced from PubChem (CID 44512726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).