4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine

C20H21N3O3S — CID 70981657

IUPAC4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine
SMILESCS(=O)(=O)c1cccc(-c2ccnn2-c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C20H21N3O3S/c1-27(24,25)19-4-2-3-16(15-19)20-9-10-21-23(20)18-7-5-17(6-8-18)22-11-13-26-14-12-22/h2-10,15H,11-14H2,1H3
InChIKeyWCZYLAZXEQGKPQ-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.78
Rot. Bonds4

About 4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine

4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine (PubChem CID 70981657) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine
PubChem CID70981657
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine
SMILESCS(=O)(=O)c1cccc(-c2ccnn2-c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C20H21N3O3S/c1-27(24,25)19-4-2-3-16(15-19)20-9-10-21-23(20)18-7-5-17(6-8-18)22-11-13-26-14-12-22/h2-10,15H,11-14H2,1H3
InChIKeyWCZYLAZXEQGKPQ-UHFFFAOYSA-N
XLogP2.78
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine (CID 70981657) is 4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine is CS(=O)(=O)c1cccc(-c2ccnn2-c2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine?
The InChIKey is WCZYLAZXEQGKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-27(24,25)19-4-2-3-16(15-19)20-9-10-21-23(20)18-7-5-17(6-8-18)22-11-13-26-14-12-22/h2-10,15H,11-14H2,1H3.
What are the key properties of 4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine?
4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine has a molecular weight of 383.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine is sourced from PubChem (CID 70981657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).