N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide

C21H19N5O3 — CID 1422648

IUPACN-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide
SMILESCCCn1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)c2cc3cccc(C)c3nc21
InChIInChI=1S/C21H19N5O3/c1-3-11-25-20-17(12-15-6-4-5-13(2)18(15)22-20)19(24-25)23-21(27)14-7-9-16(10-8-14)26(28)29/h4-10,12H,3,11H2,1-2H3,(H,23,24,27)
InChIKeyGIFWMSYOJOLJMI-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.46
Rot. Bonds5

About N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide

N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide (PubChem CID 1422648) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide
PubChem CID1422648
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC NameN-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide
SMILESCCCn1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)c2cc3cccc(C)c3nc21
InChIInChI=1S/C21H19N5O3/c1-3-11-25-20-17(12-15-6-4-5-13(2)18(15)22-20)19(24-25)23-21(27)14-7-9-16(10-8-14)26(28)29/h4-10,12H,3,11H2,1-2H3,(H,23,24,27)
InChIKeyGIFWMSYOJOLJMI-UHFFFAOYSA-N
XLogP4.46
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)amino]-4-oxobutanoate
CID 7258195
N-(6-methyl-1-propylpyrazolo[5,4-b]quinolin-3-yl)-3-nitrobenzamide
CID 17101068
3-chloro-N-(1-ethyl-8-methylpyrazolo[3,4-b]quinolin-3-yl)benzamide
CID 1265565
N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide
CID 4899380
N-(1-ethylpyrazolo[3,4-b]quinolin-3-yl)-3-nitrobenzamide
CID 17101128
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-2-pyridinyl]benzamide
CID 4320566
N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
CID 4865654
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 175232064
3-methyl-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 2866795
2-ethyl-N-[3-[(4-nitrobenzoyl)amino]phenyl]pyrazole-3-carboxamide
CID 4865698
2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate
CID 2315647

Frequently Asked Questions

What is the IUPAC name of N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide?
The IUPAC name of N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide (CID 1422648) is N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide?
The canonical SMILES for N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide is CCCn1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)c2cc3cccc(C)c3nc21.
What is the InChIKey of N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide?
The InChIKey is GIFWMSYOJOLJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-3-11-25-20-17(12-15-6-4-5-13(2)18(15)22-20)19(24-25)23-21(27)14-7-9-16(10-8-14)26(28)29/h4-10,12H,3,11H2,1-2H3,(H,23,24,27).
What are the key properties of N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide?
N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide has a molecular weight of 389.42 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 1422648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).