N-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide

C20H21N5O5S — CID 23645160

IUPACN-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)NCCO)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O
InChIInChI=1S/C20H21N5O5S/c1-10-16-17(20(28)25(19(16)27)18-11(2)23-24(4)12(18)3)14-9-13(5-6-15(14)22-10)31(29,30)21-7-8-26/h5-6,9,21,26H,7-8H2,1-4H3
InChIKeyDBWCQGCJTLDQDN-UHFFFAOYSA-N
MW443.49 g/mol
LogP0.96
Rot. Bonds5

About N-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide

N-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide (PubChem CID 23645160) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide
PubChem CID23645160
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC NameN-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)NCCO)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O
InChIInChI=1S/C20H21N5O5S/c1-10-16-17(20(28)25(19(16)27)18-11(2)23-24(4)12(18)3)14-9-13(5-6-15(14)22-10)31(29,30)21-7-8-26/h5-6,9,21,26H,7-8H2,1-4H3
InChIKeyDBWCQGCJTLDQDN-UHFFFAOYSA-N
XLogP0.96
TPSA134.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide (CID 23645160) is N-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide is Cc1nc2ccc(S(=O)(=O)NCCO)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O.
What is the InChIKey of N-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide?
The InChIKey is DBWCQGCJTLDQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-10-16-17(20(28)25(19(16)27)18-11(2)23-24(4)12(18)3)14-9-13(5-6-15(14)22-10)31(29,30)21-7-8-26/h5-6,9,21,26H,7-8H2,1-4H3.
What are the key properties of N-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide?
N-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide has a molecular weight of 443.49 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide is sourced from PubChem (CID 23645160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).