N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C17H19ClF3N5O3S — CID 139413304

IUPACN-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C17H19ClF3N5O3S/c1-30(28,29)23-15-2-3-26(22-15)16(27)25-6-4-24(5-7-25)11-12-8-13(17(19,20)21)10-14(18)9-12/h2-3,8-10H,4-7,11H2,1H3,(H,22,23)
InChIKeyXBWAERODJSRXJE-UHFFFAOYSA-N
MW465.89 g/mol
LogP2.71
Rot. Bonds4

About N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 139413304) has the molecular formula C17H19ClF3N5O3S and a molecular weight of 465.89 g/mol. Its IUPAC name is N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID139413304
Molecular FormulaC17H19ClF3N5O3S
Molecular Weight465.89 g/mol
Exact Mass465.08
IUPAC NameN-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C17H19ClF3N5O3S/c1-30(28,29)23-15-2-3-26(22-15)16(27)25-6-4-24(5-7-25)11-12-8-13(17(19,20)21)10-14(18)9-12/h2-3,8-10H,4-7,11H2,1H3,(H,22,23)
InChIKeyXBWAERODJSRXJE-UHFFFAOYSA-N
XLogP2.71
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-Amino-4-[(3-chlorophenyl)methyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
CID 44217687
US10323038, Example 297
CID 135375601
US10323038, Example 277
CID 135375750
US10323038, Example 293
CID 135375789
US11149037, Example 11
CID 135387700
US11149037, Example 139
CID 142483178
US11149037, Example 184
CID 146459040
US11149037, Example 51
CID 146518223
US10323038, Example 221
CID 135375679
[4-[(3-Chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526843
N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 135332109
tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135332255

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 139413304) is N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is XBWAERODJSRXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5O3S/c1-30(28,29)23-15-2-3-26(22-15)16(27)25-6-4-24(5-7-25)11-12-8-13(17(19,20)21)10-14(18)9-12/h2-3,8-10H,4-7,11H2,1H3,(H,22,23).
What are the key properties of N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 465.89 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 139413304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).