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

C18H21N3O4S — CID 25052627

IUPAC4-[3-cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
SMILESCc1cc(Oc2c(C3CC3)nn(CS(C)(=O)=O)c2CO)cc(C)c1C#N
InChIInChI=1S/C18H21N3O4S/c1-11-6-14(7-12(2)15(11)8-19)25-18-16(9-22)21(10-26(3,23)24)20-17(18)13-4-5-13/h6-7,13,22H,4-5,9-10H2,1-3H3
InChIKeyHBKUHALVSWILOD-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.54
Rot. Bonds6

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

4-[3-cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile (PubChem CID 25052627) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[3-cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[3-cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
PubChem CID25052627
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name4-[3-cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
SMILESCc1cc(Oc2c(C3CC3)nn(CS(C)(=O)=O)c2CO)cc(C)c1C#N
InChIInChI=1S/C18H21N3O4S/c1-11-6-14(7-12(2)15(11)8-19)25-18-16(9-22)21(10-26(3,23)24)20-17(18)13-4-5-13/h6-7,13,22H,4-5,9-10H2,1-3H3
InChIKeyHBKUHALVSWILOD-UHFFFAOYSA-N
XLogP2.54
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
The IUPAC name of 4-[3-cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile (CID 25052627) is 4-[3-cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile.
What is the SMILES notation for 4-[3-cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
The canonical SMILES for 4-[3-cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile is Cc1cc(Oc2c(C3CC3)nn(CS(C)(=O)=O)c2CO)cc(C)c1C#N.
What is the InChIKey of 4-[3-cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
The InChIKey is HBKUHALVSWILOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-11-6-14(7-12(2)15(11)8-19)25-18-16(9-22)21(10-26(3,23)24)20-17(18)13-4-5-13/h6-7,13,22H,4-5,9-10H2,1-3H3.
What are the key properties of 4-[3-cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
4-[3-cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile has a molecular weight of 375.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclopropyl-5-(hydroxymethyl)-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile is sourced from PubChem (CID 25052627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).