2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine

C20H21N3O3S — CID 174711206

IUPAC2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine
SMILESCS(=O)(=O)c1cccc(-c2ccnn2-c2ccc(C3CNCCO3)cc2)c1
InChIInChI=1S/C20H21N3O3S/c1-27(24,25)18-4-2-3-16(13-18)19-9-10-22-23(19)17-7-5-15(6-8-17)20-14-21-11-12-26-20/h2-10,13,20-21H,11-12,14H2,1H3
InChIKeyBMPVLSFLCNEARC-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.60
Rot. Bonds4

About 2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine

2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine (PubChem CID 174711206) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine.

Molecular Properties

Compound Name2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine
PubChem CID174711206
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine
SMILESCS(=O)(=O)c1cccc(-c2ccnn2-c2ccc(C3CNCCO3)cc2)c1
InChIInChI=1S/C20H21N3O3S/c1-27(24,25)18-4-2-3-16(13-18)19-9-10-22-23(19)17-7-5-15(6-8-17)20-14-21-11-12-26-20/h2-10,13,20-21H,11-12,14H2,1H3
InChIKeyBMPVLSFLCNEARC-UHFFFAOYSA-N
XLogP2.60
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine?
The IUPAC name of 2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine (CID 174711206) is 2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine.
What is the SMILES notation for 2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine?
The canonical SMILES for 2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine is CS(=O)(=O)c1cccc(-c2ccnn2-c2ccc(C3CNCCO3)cc2)c1.
What is the InChIKey of 2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine?
The InChIKey is BMPVLSFLCNEARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-27(24,25)18-4-2-3-16(13-18)19-9-10-22-23(19)17-7-5-15(6-8-17)20-14-21-11-12-26-20/h2-10,13,20-21H,11-12,14H2,1H3.
What are the key properties of 2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine?
2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine has a molecular weight of 383.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3-methylsulfonylphenyl)pyrazol-1-yl]phenyl]morpholine is sourced from PubChem (CID 174711206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).