4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid

C27H31N3O5S — CID 159461055

IUPAC4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid
SMILESCc1cc(Oc2cn(C3CCCCO3)nc2C2CC2)cc(C)c1C#N.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H23N3O2.C7H8O3S/c1-13-9-16(10-14(2)17(13)11-21)25-18-12-23(19-5-3-4-8-24-19)22-20(18)15-6-7-15;1-6-2-4-7(5-3-6)11(8,9)10/h9-10,12,15,19H,3-8H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyLUPDBVZPMGSGIA-UHFFFAOYSA-N
MW509.63 g/mol
LogP5.98
Rot. Bonds5

About 4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid

4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid (PubChem CID 159461055) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid
PubChem CID159461055
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid
SMILESCc1cc(Oc2cn(C3CCCCO3)nc2C2CC2)cc(C)c1C#N.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H23N3O2.C7H8O3S/c1-13-9-16(10-14(2)17(13)11-21)25-18-12-23(19-5-3-4-8-24-19)22-20(18)15-6-7-15;1-6-2-4-7(5-3-6)11(8,9)10/h9-10,12,15,19H,3-8H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyLUPDBVZPMGSGIA-UHFFFAOYSA-N
XLogP5.98
TPSA114.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid?
The IUPAC name of 4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid (CID 159461055) is 4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid is Cc1cc(Oc2cn(C3CCCCO3)nc2C2CC2)cc(C)c1C#N.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid?
The InChIKey is LUPDBVZPMGSGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.C7H8O3S/c1-13-9-16(10-14(2)17(13)11-21)25-18-12-23(19-5-3-4-8-24-19)22-20(18)15-6-7-15;1-6-2-4-7(5-3-6)11(8,9)10/h9-10,12,15,19H,3-8H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid?
4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid has a molecular weight of 509.63 g/mol, XLogP of 5.98, 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-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid is sourced from PubChem (CID 159461055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).