N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide

C28H38FN5O2S — CID 46080833

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H38FN5O2S/c1-5-16-33(37(35,36)25-10-8-7-9-11-25)21-26-27(6-2)30-34(24-14-12-23(29)13-15-24)28(26)32-19-17-31(18-20-32)22(3)4/h7-15,22H,5-6,16-21H2,1-4H3
InChIKeyJPNZHVFGZWNRLL-UHFFFAOYSA-N
MW527.71 g/mol
LogP4.71
Rot. Bonds10

About N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide (PubChem CID 46080833) has the molecular formula C28H38FN5O2S and a molecular weight of 527.71 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide
PubChem CID46080833
Molecular FormulaC28H38FN5O2S
Molecular Weight527.71 g/mol
Exact Mass527.27
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H38FN5O2S/c1-5-16-33(37(35,36)25-10-8-7-9-11-25)21-26-27(6-2)30-34(24-14-12-23(29)13-15-24)28(26)32-19-17-31(18-20-32)22(3)4/h7-15,22H,5-6,16-21H2,1-4H3
InChIKeyJPNZHVFGZWNRLL-UHFFFAOYSA-N
XLogP4.71
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 42877844
3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
CID 46080784
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide
CID 46080667
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide
CID 46080661
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
CID 46080673
(2R)-2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 93009284
3-(4-ethoxyphenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
CID 46080786
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 42878063
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 46078076
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-(pyridin-2-ylmethyl)ethanamine
CID 42878090
4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
CID 42876073
4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46078078

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide (CID 46080833) is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide is CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide?
The InChIKey is JPNZHVFGZWNRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN5O2S/c1-5-16-33(37(35,36)25-10-8-7-9-11-25)21-26-27(6-2)30-34(24-14-12-23(29)13-15-24)28(26)32-19-17-31(18-20-32)22(3)4/h7-15,22H,5-6,16-21H2,1-4H3.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide has a molecular weight of 527.71 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 46080833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).