1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide

C20H27N5O3S — CID 86934823

IUPAC1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1cccc(OCCn2cccn2)c1
InChIInChI=1S/C20H27N5O3S/c1-15-19(16(2)25(22-15)20(3,4)5)29(26,27)23-17-8-6-9-18(14-17)28-13-12-24-11-7-10-21-24/h6-11,14,23H,12-13H2,1-5H3
InChIKeyYYOMTTMGIAQEMA-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.33
Rot. Bonds7

About 1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide

1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide (PubChem CID 86934823) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide
PubChem CID86934823
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1cccc(OCCn2cccn2)c1
InChIInChI=1S/C20H27N5O3S/c1-15-19(16(2)25(22-15)20(3,4)5)29(26,27)23-17-8-6-9-18(14-17)28-13-12-24-11-7-10-21-24/h6-11,14,23H,12-13H2,1-5H3
InChIKeyYYOMTTMGIAQEMA-UHFFFAOYSA-N
XLogP3.33
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide
CID 87027340
2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide
CID 60549348
1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 86940789
3-amino-N-(3-ethoxyphenyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 105358660
methyl 2-hydroxy-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]sulfamoyl]benzoate
CID 55900967
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[3-(2-pyrazol-1-ylethoxy)phenyl]benzamide
CID 55968651
1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 86934825
tert-butyl N-[3-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]phenyl]carbamate
CID 55766558
N-[[3-(2-pyrazol-1-ylethoxy)phenyl]methyl]ethanamine
CID 54962036
N-[3-(2-aminoethoxy)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 28755050
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[3-(2-pyrazol-1-ylethoxy)phenyl]propanamide
CID 55968780
N-(2-methylpropyl)-N'-[3-(2-pyrazol-1-ylethoxy)phenyl]oxamide
CID 87039258

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide (CID 86934823) is 1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide is Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1cccc(OCCn2cccn2)c1.
What is the InChIKey of 1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide?
The InChIKey is YYOMTTMGIAQEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-15-19(16(2)25(22-15)20(3,4)5)29(26,27)23-17-8-6-9-18(14-17)28-13-12-24-11-7-10-21-24/h6-11,14,23H,12-13H2,1-5H3.
What are the key properties of 1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide?
1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide has a molecular weight of 417.54 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 86934823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).