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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).