[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate

C19H20N2O4S2 — CID 2201674

IUPAC[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2cccs2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O4S2/c1-13-16(27(23,24)14-9-6-5-7-10-14)17(21(20-13)19(2,3)4)25-18(22)15-11-8-12-26-15/h5-12H,1-4H3
InChIKeyPZGCKLOJJASBEA-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.06
Rot. Bonds4

About [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate (PubChem CID 2201674) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate
PubChem CID2201674
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2cccs2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O4S2/c1-13-16(27(23,24)14-9-6-5-7-10-14)17(21(20-13)19(2,3)4)25-18(22)15-11-8-12-26-15/h5-12H,1-4H3
InChIKeyPZGCKLOJJASBEA-UHFFFAOYSA-N
XLogP4.06
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate?
The IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate (CID 2201674) is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate?
The canonical SMILES for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate is Cc1nn(C(C)(C)C)c(OC(=O)c2cccs2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate?
The InChIKey is PZGCKLOJJASBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-13-16(27(23,24)14-9-6-5-7-10-14)17(21(20-13)19(2,3)4)25-18(22)15-11-8-12-26-15/h5-12H,1-4H3.
What are the key properties of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate?
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] thiophene-2-carboxylate is sourced from PubChem (CID 2201674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).