(3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate

C22H20F3N3O5S — CID 24573011

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESO=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H20F3N3O5S/c23-22(24,25)20-19(14-26-28(20)17-6-2-1-3-7-17)21(29)33-15-16-5-4-8-18(13-16)34(30,31)27-9-11-32-12-10-27/h1-8,13-14H,9-12,15H2
InChIKeyZZAAAYMLQNWDLL-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.27
Rot. Bonds6

About (3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate

(3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 24573011) has the molecular formula C22H20F3N3O5S and a molecular weight of 495.48 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID24573011
Molecular FormulaC22H20F3N3O5S
Molecular Weight495.48 g/mol
Exact Mass495.11
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESO=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H20F3N3O5S/c23-22(24,25)20-19(14-26-28(20)17-6-2-1-3-7-17)21(29)33-15-16-5-4-8-18(13-16)34(30,31)27-9-11-32-12-10-27/h1-8,13-14H,9-12,15H2
InChIKeyZZAAAYMLQNWDLL-UHFFFAOYSA-N
XLogP3.27
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 7811749
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(3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate
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(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
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(3-morpholin-4-ylsulfonylphenyl)methyl 2-benzamidoacetate
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(3-morpholin-4-ylsulfonylphenyl)methyl 2-[(2-methylbenzoyl)amino]acetate
CID 22830492
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate
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(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326
(3-morpholin-4-ylsulfonylphenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385964

Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 24573011) is (3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate is O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is ZZAAAYMLQNWDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5S/c23-22(24,25)20-19(14-26-28(20)17-6-2-1-3-7-17)21(29)33-15-16-5-4-8-18(13-16)34(30,31)27-9-11-32-12-10-27/h1-8,13-14H,9-12,15H2.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
(3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 495.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 24573011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).