1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid

C15H18N4O2S — CID 141335515

IUPAC1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
SMILESCSc1ncc2c(n1)-c1c(c(C(=O)O)nn1C(C)(C)C)CC2
InChIInChI=1S/C15H18N4O2S/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/h7H,5-6H2,1-4H3,(H,20,21)
InChIKeyICGLWVWDIQFPCE-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.61
Rot. Bonds2

About 1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid

1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid (PubChem CID 141335515) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
PubChem CID141335515
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
SMILESCSc1ncc2c(n1)-c1c(c(C(=O)O)nn1C(C)(C)C)CC2
InChIInChI=1S/C15H18N4O2S/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/h7H,5-6H2,1-4H3,(H,20,21)
InChIKeyICGLWVWDIQFPCE-UHFFFAOYSA-N
XLogP2.61
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid (CID 141335515) is 1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid is CSc1ncc2c(n1)-c1c(c(C(=O)O)nn1C(C)(C)C)CC2.
What is the InChIKey of 1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?
The InChIKey is ICGLWVWDIQFPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/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/h7H,5-6H2,1-4H3,(H,20,21).
What are the key properties of 1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?
1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid is sourced from PubChem (CID 141335515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).