4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine

C19H27N3O3S — CID 44591241

IUPAC4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine
SMILESCc1ccc(-c2cc(CC(C)(C)C)[nH]n2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H27N3O3S/c1-14-5-6-15(17-12-16(20-21-17)13-19(2,3)4)11-18(14)26(23,24)22-7-9-25-10-8-22/h5-6,11-12H,7-10,13H2,1-4H3,(H,20,21)
InChIKeyPULNPRPJQNBQTH-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.99
Rot. Bonds4

About 4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine

4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine (PubChem CID 44591241) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine
PubChem CID44591241
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine
SMILESCc1ccc(-c2cc(CC(C)(C)C)[nH]n2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H27N3O3S/c1-14-5-6-15(17-12-16(20-21-17)13-19(2,3)4)11-18(14)26(23,24)22-7-9-25-10-8-22/h5-6,11-12H,7-10,13H2,1-4H3,(H,20,21)
InChIKeyPULNPRPJQNBQTH-UHFFFAOYSA-N
XLogP2.99
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine?
The IUPAC name of 4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine (CID 44591241) is 4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine?
The canonical SMILES for 4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine is Cc1ccc(-c2cc(CC(C)(C)C)[nH]n2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine?
The InChIKey is PULNPRPJQNBQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-14-5-6-15(17-12-16(20-21-17)13-19(2,3)4)11-18(14)26(23,24)22-7-9-25-10-8-22/h5-6,11-12H,7-10,13H2,1-4H3,(H,20,21).
What are the key properties of 4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine?
4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine has a molecular weight of 377.51 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-2-methylphenyl]sulfonylmorpholine is sourced from PubChem (CID 44591241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).