potassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate

C15H15KN4O2S — CID 67976922

IUPACpotassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCSc1ncc2ccc3c(C(=O)[O-])nn(C(C)(C)C)c3c2n1.[K+]
InChIInChI=1S/C15H16N4O2S.K/c1-15(2,3)19-12-9(11(18-19)13(20)21)6-5-8-7-16-14(22-4)17-10(8)12;/h5-7H,1-4H3,(H,20,21);/q;+1/p-1
InChIKeyWKZRHMMQZLIYMN-UHFFFAOYSA-M
MW354.48 g/mol
LogP-1.18
Rot. Bonds2

About potassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate

potassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 67976922) has the molecular formula C15H15KN4O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is potassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Namepotassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID67976922
Molecular FormulaC15H15KN4O2S
Molecular Weight354.48 g/mol
Exact Mass354.06
IUPAC Namepotassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCSc1ncc2ccc3c(C(=O)[O-])nn(C(C)(C)C)c3c2n1.[K+]
InChIInChI=1S/C15H16N4O2S.K/c1-15(2,3)19-12-9(11(18-19)13(20)21)6-5-8-7-16-14(22-4)17-10(8)12;/h5-7H,1-4H3,(H,20,21);/q;+1/p-1
InChIKeyWKZRHMMQZLIYMN-UHFFFAOYSA-M
XLogP-1.18
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of potassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of potassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate (CID 67976922) is potassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for potassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for potassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate is CSc1ncc2ccc3c(C(=O)[O-])nn(C(C)(C)C)c3c2n1.[K+].
What is the InChIKey of potassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is WKZRHMMQZLIYMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N4O2S.K/c1-15(2,3)19-12-9(11(18-19)13(20)21)6-5-8-7-16-14(22-4)17-10(8)12;/h5-7H,1-4H3,(H,20,21);/q;+1/p-1.
What are the key properties of potassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate?
potassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 354.48 g/mol, XLogP of -1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 67976922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).