5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide

C27H20ClN5O5 — CID 10301998

IUPAC5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide
SMILESCC(=O)N1Cc2c(C(N)=O)nn(-c3ccc4c(c3)OCO4)c2-c2cc(NC(=O)c3ccccc3Cl)ccc21
InChIInChI=1S/C27H20ClN5O5/c1-14(34)32-12-19-24(26(29)35)31-33(16-7-9-22-23(11-16)38-13-37-22)25(19)18-10-15(6-8-21(18)32)30-27(36)17-4-2-3-5-20(17)28/h2-11H,12-13H2,1H3,(H2,29,35)(H,30,36)
InChIKeyKUVWKJJSGKRUGN-UHFFFAOYSA-N
MW529.94 g/mol
LogP4.14
Rot. Bonds4

About 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide

5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide (PubChem CID 10301998) has the molecular formula C27H20ClN5O5 and a molecular weight of 529.94 g/mol. Its IUPAC name is 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide
PubChem CID10301998
Molecular FormulaC27H20ClN5O5
Molecular Weight529.94 g/mol
Exact Mass529.12
IUPAC Name5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide
SMILESCC(=O)N1Cc2c(C(N)=O)nn(-c3ccc4c(c3)OCO4)c2-c2cc(NC(=O)c3ccccc3Cl)ccc21
InChIInChI=1S/C27H20ClN5O5/c1-14(34)32-12-19-24(26(29)35)31-33(16-7-9-22-23(11-16)38-13-37-22)25(19)18-10-15(6-8-21(18)32)30-27(36)17-4-2-3-5-20(17)28/h2-11H,12-13H2,1H3,(H2,29,35)(H,30,36)
InChIKeyKUVWKJJSGKRUGN-UHFFFAOYSA-N
XLogP4.14
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.94
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
The IUPAC name of 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide (CID 10301998) is 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide.
What is the SMILES notation for 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
The canonical SMILES for 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide is CC(=O)N1Cc2c(C(N)=O)nn(-c3ccc4c(c3)OCO4)c2-c2cc(NC(=O)c3ccccc3Cl)ccc21.
What is the InChIKey of 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
The InChIKey is KUVWKJJSGKRUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O5/c1-14(34)32-12-19-24(26(29)35)31-33(16-7-9-22-23(11-16)38-13-37-22)25(19)18-10-15(6-8-21(18)32)30-27(36)17-4-2-3-5-20(17)28/h2-11H,12-13H2,1H3,(H2,29,35)(H,30,36).
What are the key properties of 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide has a molecular weight of 529.94 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide is sourced from PubChem (CID 10301998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).