1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C13H14ClN5OS — CID 57388810

IUPAC1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCSc1ncc2c(n1)-c1c(c(C(N)=O)nn1CCCl)CC2
InChIInChI=1S/C13H14ClN5OS/c1-21-13-16-6-7-2-3-8-10(12(15)20)18-19(5-4-14)11(8)9(7)17-13/h6H,2-5H2,1H3,(H2,15,20)
InChIKeyVUNLIWFVLSRDRX-UHFFFAOYSA-N
MW323.81 g/mol
LogP1.50
Rot. Bonds4

About 1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 57388810) has the molecular formula C13H14ClN5OS and a molecular weight of 323.81 g/mol. Its IUPAC name is 1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID57388810
Molecular FormulaC13H14ClN5OS
Molecular Weight323.81 g/mol
Exact Mass323.06
IUPAC Name1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCSc1ncc2c(n1)-c1c(c(C(N)=O)nn1CCCl)CC2
InChIInChI=1S/C13H14ClN5OS/c1-21-13-16-6-7-2-3-8-10(12(15)20)18-19(5-4-14)11(8)9(7)17-13/h6H,2-5H2,1H3,(H2,15,20)
InChIKeyVUNLIWFVLSRDRX-UHFFFAOYSA-N
XLogP1.50
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 57388810) is 1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for 1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CSc1ncc2c(n1)-c1c(c(C(N)=O)nn1CCCl)CC2.
What is the InChIKey of 1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is VUNLIWFVLSRDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5OS/c1-21-13-16-6-7-2-3-8-10(12(15)20)18-19(5-4-14)11(8)9(7)17-13/h6H,2-5H2,1H3,(H2,15,20).
What are the key properties of 1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 323.81 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 57388810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).