(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate

C19H20N2O2S2 — CID 1287907

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2cccs2)c1Sc1ccccc1
InChIInChI=1S/C19H20N2O2S2/c1-13-16(25-14-9-6-5-7-10-14)17(21(20-13)19(2,3)4)23-18(22)15-11-8-12-24-15/h5-12H,1-4H3
InChIKeyRVZKUFCFLFHTLT-UHFFFAOYSA-N
MW372.52 g/mol
LogP5.38
Rot. Bonds4

About (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate (PubChem CID 1287907) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate
PubChem CID1287907
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2cccs2)c1Sc1ccccc1
InChIInChI=1S/C19H20N2O2S2/c1-13-16(25-14-9-6-5-7-10-14)17(21(20-13)19(2,3)4)23-18(22)15-11-8-12-24-15/h5-12H,1-4H3
InChIKeyRVZKUFCFLFHTLT-UHFFFAOYSA-N
XLogP5.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate (CID 1287907) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate is Cc1nn(C(C)(C)C)c(OC(=O)c2cccs2)c1Sc1ccccc1.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate?
The InChIKey is RVZKUFCFLFHTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-13-16(25-14-9-6-5-7-10-14)17(21(20-13)19(2,3)4)23-18(22)15-11-8-12-24-15/h5-12H,1-4H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate has a molecular weight of 372.52 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate is sourced from PubChem (CID 1287907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).