1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H21F3N4O3S — CID 16738566

IUPAC1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(C(F)(F)F)nn1Cc1ccccc1
InChIInChI=1S/C22H21F3N4O3S/c23-22(24,25)20-14-19(29(27-20)15-16-6-2-1-3-7-16)21(30)26-17-8-10-18(11-9-17)33(31,32)28-12-4-5-13-28/h1-3,6-11,14H,4-5,12-13,15H2,(H,26,30)
InChIKeyCMWOXXKEQDUTRB-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.99
Rot. Bonds6

About 1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 16738566) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID16738566
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(C(F)(F)F)nn1Cc1ccccc1
InChIInChI=1S/C22H21F3N4O3S/c23-22(24,25)20-14-19(29(27-20)15-16-6-2-1-3-7-16)21(30)26-17-8-10-18(11-9-17)33(31,32)28-12-4-5-13-28/h1-3,6-11,14H,4-5,12-13,15H2,(H,26,30)
InChIKeyCMWOXXKEQDUTRB-UHFFFAOYSA-N
XLogP3.99
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 16738566) is 1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(C(F)(F)F)nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CMWOXXKEQDUTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c23-22(24,25)20-14-19(29(27-20)15-16-6-2-1-3-7-16)21(30)26-17-8-10-18(11-9-17)33(31,32)28-12-4-5-13-28/h1-3,6-11,14H,4-5,12-13,15H2,(H,26,30).
What are the key properties of 1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 16738566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).