5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide

C20H17N5O4 — CID 10138856

IUPAC5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide
SMILESCC(=O)N1Cc2c(C(N)=O)nn(-c3ccc4c(c3)OCO4)c2-c2cc(N)ccc21
InChIInChI=1S/C20H17N5O4/c1-10(26)24-8-14-18(20(22)27)23-25(12-3-5-16-17(7-12)29-9-28-16)19(14)13-6-11(21)2-4-15(13)24/h2-7H,8-9,21H2,1H3,(H2,22,27)
InChIKeyBMGIMHUWIQEAAU-UHFFFAOYSA-N
MW391.39 g/mol
LogP1.82
Rot. Bonds2

About 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide

5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide (PubChem CID 10138856) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide
PubChem CID10138856
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide
SMILESCC(=O)N1Cc2c(C(N)=O)nn(-c3ccc4c(c3)OCO4)c2-c2cc(N)ccc21
InChIInChI=1S/C20H17N5O4/c1-10(26)24-8-14-18(20(22)27)23-25(12-3-5-16-17(7-12)29-9-28-16)19(14)13-6-11(21)2-4-15(13)24/h2-7H,8-9,21H2,1H3,(H2,22,27)
InChIKeyBMGIMHUWIQEAAU-UHFFFAOYSA-N
XLogP1.82
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
The IUPAC name of 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide (CID 10138856) is 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide.
What is the SMILES notation for 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
The canonical SMILES for 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide is CC(=O)N1Cc2c(C(N)=O)nn(-c3ccc4c(c3)OCO4)c2-c2cc(N)ccc21.
What is the InChIKey of 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
The InChIKey is BMGIMHUWIQEAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-10(26)24-8-14-18(20(22)27)23-25(12-3-5-16-17(7-12)29-9-28-16)19(14)13-6-11(21)2-4-15(13)24/h2-7H,8-9,21H2,1H3,(H2,22,27).
What are the key properties of 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide has a molecular weight of 391.39 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide is sourced from PubChem (CID 10138856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).