ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate

C13H10N4O5 — CID 137098983

IUPACethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate
SMILESCCOC(=O)c1cc2[nH]c(=O)c3cc([N+](=O)[O-])ccc3n2n1
InChIInChI=1S/C13H10N4O5/c1-2-22-13(19)9-6-11-14-12(18)8-5-7(17(20)21)3-4-10(8)16(11)15-9/h3-6H,2H2,1H3,(H,14,18)
InChIKeyBBMURXWMDVESIT-UHFFFAOYSA-N
MW302.25 g/mol
LogP1.26
Rot. Bonds3

About ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate

ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate (PubChem CID 137098983) has the molecular formula C13H10N4O5 and a molecular weight of 302.25 g/mol. Its IUPAC name is ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate
PubChem CID137098983
Molecular FormulaC13H10N4O5
Molecular Weight302.25 g/mol
Exact Mass302.07
IUPAC Nameethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate
SMILESCCOC(=O)c1cc2[nH]c(=O)c3cc([N+](=O)[O-])ccc3n2n1
InChIInChI=1S/C13H10N4O5/c1-2-22-13(19)9-6-11-14-12(18)8-5-7(17(20)21)3-4-10(8)16(11)15-9/h3-6H,2H2,1H3,(H,14,18)
InChIKeyBBMURXWMDVESIT-UHFFFAOYSA-N
XLogP1.26
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 137004177
ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
CID 69142291
ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037306
ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 134430636
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
ethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate
CID 2812064
ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide
CID 70272047
ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 11782464
(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid
CID 98007479
ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate
CID 139673192
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604

Frequently Asked Questions

What is the IUPAC name of ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate?
The IUPAC name of ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate (CID 137098983) is ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate?
The canonical SMILES for ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate is CCOC(=O)c1cc2[nH]c(=O)c3cc([N+](=O)[O-])ccc3n2n1.
What is the InChIKey of ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate?
The InChIKey is BBMURXWMDVESIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O5/c1-2-22-13(19)9-6-11-14-12(18)8-5-7(17(20)21)3-4-10(8)16(11)15-9/h3-6H,2H2,1H3,(H,14,18).
What are the key properties of ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate?
ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate has a molecular weight of 302.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate is sourced from PubChem (CID 137098983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).