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

C15H15N4O2S- — CID 140589299

IUPAC1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCSc1ncc2ccc3c(C(=O)[O-])nn(C(C)(C)C)c3c2n1
InChIInChI=1S/C15H16N4O2S/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)/p-1
InChIKeyULYUCPHWEYFFMQ-UHFFFAOYSA-M
MW315.38 g/mol
LogP1.82
Rot. Bonds2

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

1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 140589299) has the molecular formula C15H15N4O2S- and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Name1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID140589299
Molecular FormulaC15H15N4O2S-
Molecular Weight315.38 g/mol
Exact Mass315.09
IUPAC Name1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCSc1ncc2ccc3c(C(=O)[O-])nn(C(C)(C)C)c3c2n1
InChIInChI=1S/C15H16N4O2S/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)/p-1
InChIKeyULYUCPHWEYFFMQ-UHFFFAOYSA-M
XLogP1.82
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate (CID 140589299) is 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate is CSc1ncc2ccc3c(C(=O)[O-])nn(C(C)(C)C)c3c2n1.
What is the InChIKey of 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is ULYUCPHWEYFFMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N4O2S/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)/p-1.
What are the key properties of 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate?
1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 315.38 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 140589299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).