4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide

C18H21F3N6O4S — CID 135387754

IUPAC4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(N)=O)c(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C18H21F3N6O4S/c1-32(30,31)24-15-4-5-27(23-15)17(29)26-8-6-25(7-9-26)11-12-2-3-13(16(22)28)14(10-12)18(19,20)21/h2-5,10H,6-9,11H2,1H3,(H2,22,28)(H,23,24)
InChIKeyKOAZSEYJMVWUBN-UHFFFAOYSA-N
MW474.47 g/mol
LogP1.16
Rot. Bonds5

About 4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide

4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 135387754) has the molecular formula C18H21F3N6O4S and a molecular weight of 474.47 g/mol. Its IUPAC name is 4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID135387754
Molecular FormulaC18H21F3N6O4S
Molecular Weight474.47 g/mol
Exact Mass474.13
IUPAC Name4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(N)=O)c(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C18H21F3N6O4S/c1-32(30,31)24-15-4-5-27(23-15)17(29)26-8-6-25(7-9-26)11-12-2-3-13(16(22)28)14(10-12)18(19,20)21/h2-5,10H,6-9,11H2,1H3,(H2,22,28)(H,23,24)
InChIKeyKOAZSEYJMVWUBN-UHFFFAOYSA-N
XLogP1.16
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide (CID 135387754) is 4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide is CS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(N)=O)c(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is KOAZSEYJMVWUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O4S/c1-32(30,31)24-15-4-5-27(23-15)17(29)26-8-6-25(7-9-26)11-12-2-3-13(16(22)28)14(10-12)18(19,20)21/h2-5,10H,6-9,11H2,1H3,(H2,22,28)(H,23,24).
What are the key properties of 4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide?
4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 474.47 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 135387754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).