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

C19H21N3O4S — CID 69218301

IUPAC4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
SMILESCc1cc(Oc2c(C3CC3)nn(C3CS(=O)(=O)C3)c2CO)cc(C)c1C#N
InChIInChI=1S/C19H21N3O4S/c1-11-5-15(6-12(2)16(11)7-20)26-19-17(8-23)22(14-9-27(24,25)10-14)21-18(19)13-3-4-13/h5-6,13-14,23H,3-4,8-10H2,1-2H3
InChIKeyPXVYYFKSDNOHFK-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.50
Rot. Bonds5

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

4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile (PubChem CID 69218301) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
PubChem CID69218301
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
SMILESCc1cc(Oc2c(C3CC3)nn(C3CS(=O)(=O)C3)c2CO)cc(C)c1C#N
InChIInChI=1S/C19H21N3O4S/c1-11-5-15(6-12(2)16(11)7-20)26-19-17(8-23)22(14-9-27(24,25)10-14)21-18(19)13-3-4-13/h5-6,13-14,23H,3-4,8-10H2,1-2H3
InChIKeyPXVYYFKSDNOHFK-UHFFFAOYSA-N
XLogP2.50
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
The IUPAC name of 4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile (CID 69218301) is 4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile.
What is the SMILES notation for 4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
The canonical SMILES for 4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile is Cc1cc(Oc2c(C3CC3)nn(C3CS(=O)(=O)C3)c2CO)cc(C)c1C#N.
What is the InChIKey of 4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
The InChIKey is PXVYYFKSDNOHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-11-5-15(6-12(2)16(11)7-20)26-19-17(8-23)22(14-9-27(24,25)10-14)21-18(19)13-3-4-13/h5-6,13-14,23H,3-4,8-10H2,1-2H3.
What are the key properties of 4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile?
4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile has a molecular weight of 387.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile is sourced from PubChem (CID 69218301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).