N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide

C27H34F3N5O2S — CID 46078076

IUPACN-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H34F3N5O2S/c1-4-14-34(38(36,37)24-13-9-10-22(19-24)27(28,29)30)20-25-21(3)31-35(23-11-7-6-8-12-23)26(25)33-17-15-32(5-2)16-18-33/h6-13,19H,4-5,14-18,20H2,1-3H3
InChIKeyJQYABIVIRPADJV-UHFFFAOYSA-N
MW549.66 g/mol
LogP4.94
Rot. Bonds9

About N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide

N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 46078076) has the molecular formula C27H34F3N5O2S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID46078076
Molecular FormulaC27H34F3N5O2S
Molecular Weight549.66 g/mol
Exact Mass549.24
IUPAC NameN-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H34F3N5O2S/c1-4-14-34(38(36,37)24-13-9-10-22(19-24)27(28,29)30)20-25-21(3)31-35(23-11-7-6-8-12-23)26(25)33-17-15-32(5-2)16-18-33/h6-13,19H,4-5,14-18,20H2,1-3H3
InChIKeyJQYABIVIRPADJV-UHFFFAOYSA-N
XLogP4.94
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(Difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile
CID 10111231
2-(3,5-dimethyl-1H-pyrazol-1-yl)-3-{4-[(4-fluoro-3-methylphenyl)sulfonyl]-1-piperazinyl}quinoxaline
CID 2230330
N''-(2,5-difluorophenyl)sulfonyl-N-(5-methyl-2-phenyl-3-pyrazolyl)benzenecarboximidamide
CID 6216001
5-(3-Methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 12087676
N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 16029200
N-(3-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 16029004
1-(1-Phenyl-1H-tetrazol-5-yl)-4-(3-trifluoromethyl-benzenesulfonyl)-piperazine
CID 645209
N'-(4-fluorophenyl)sulfonyl-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 6388989
2,5-difluoro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 7520765
2,4-difluoro-N-(3-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)benzenesulfonamide
CID 7524059
4-fluoro-N-(3-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 16029003
4-Methyl-N-(2-phenyl-2H-pyrazol-3-yl)-N-propyl-benzenesulfonamide
CID 44346781

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide (CID 46078076) is N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide is CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JQYABIVIRPADJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O2S/c1-4-14-34(38(36,37)24-13-9-10-22(19-24)27(28,29)30)20-25-21(3)31-35(23-11-7-6-8-12-23)26(25)33-17-15-32(5-2)16-18-33/h6-13,19H,4-5,14-18,20H2,1-3H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 549.66 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46078076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).