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

C22H21N5O6 — CID 10138855

IUPACacetic acid;5-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.CC(=O)O
InChIInChI=1S/C20H17N5O4.C2H4O2/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;1-2(3)4/h2-7H,8-9,21H2,1H3,(H2,22,27);1H3,(H,3,4)
InChIKeyKZEVMBKLCKMNNP-UHFFFAOYSA-N
MW451.44 g/mol
LogP1.91
Rot. Bonds2

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

acetic acid;5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide (PubChem CID 10138855) has the molecular formula C22H21N5O6 and a molecular weight of 451.44 g/mol. Its IUPAC name is acetic acid;5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide.

Molecular Properties

Compound Nameacetic acid;5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide
PubChem CID10138855
Molecular FormulaC22H21N5O6
Molecular Weight451.44 g/mol
Exact Mass451.15
IUPAC Nameacetic acid;5-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.CC(=O)O
InChIInChI=1S/C20H17N5O4.C2H4O2/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;1-2(3)4/h2-7H,8-9,21H2,1H3,(H2,22,27);1H3,(H,3,4)
InChIKeyKZEVMBKLCKMNNP-UHFFFAOYSA-N
XLogP1.91
TPSA163.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1,5-dimethyl-4-oxopyrrolo[3,2-c]quinoline-2-carboxamide
CID 5309222
tert-butyl 4-{4-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-1-(3-methylphenyl)-1H-pyrazol-5-yl}piperidine-1-carboxylate
CID 16023942
5-Acetyl-1-(1,3-benzodioxol-5-yl)-8-{[(2-chloropyridin-3-yl)carbonyl]amino}-4,5-dihydro-1h-pyrazolo[4,3-c]quinoline-3-carboxamide
CID 10143215
5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide
CID 10143216
5-Acetyl-1-(1,3-benzodioxol-5-yl)-8-[(methylsulfonyl)amino]-4,5-dihydro-1h-pyrazolo[4,3-c]quinoline-3-carboxamide
CID 21092634
N-(1,3-benzodioxol-5-yl)-1-[(4-methylphenyl)methyl]indazole-3-carboxamide
CID 44241309
1-(1,3-benzodioxol-5-yl)-8-[(3-hydroxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10116908
8-Amino-1-[1,3-benzodioxol-5-yl]-1,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide
CID 10154873
5-Acetyl-1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydro-1h-pyrazolo[4,3-c]quinoline-3-carboxamide
CID 10301998
1-(1,3-Benzodioxol-5-yl)-8-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride
CID 18438726
1-(1,3-Benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride
CID 18438728
1-(1,3-Benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 18438730

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
The IUPAC name of acetic acid;5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide (CID 10138855) is acetic acid;5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide.
What is the SMILES notation for acetic acid;5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
The canonical SMILES for acetic acid;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.CC(=O)O.
What is the InChIKey of acetic acid;5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
The InChIKey is KZEVMBKLCKMNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4.C2H4O2/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;1-2(3)4/h2-7H,8-9,21H2,1H3,(H2,22,27);1H3,(H,3,4).
What are the key properties of acetic acid;5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
acetic acid;5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide has a molecular weight of 451.44 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide is sourced from PubChem (CID 10138855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).