tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate

C19H22ClN5O4 — CID 177347792

IUPACtert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate
SMILESCN1Cc2c(cnn2C2CN(C(=O)OC(C)(C)C)C2)-c2cc(Cl)cc([N+](=O)[O-])c21
InChIInChI=1S/C19H22ClN5O4/c1-19(2,3)29-18(26)23-8-12(9-23)24-16-10-22(4)17-13(14(16)7-21-24)5-11(20)6-15(17)25(27)28/h5-7,12H,8-10H2,1-4H3
InChIKeyDURUBWZZZNOBBT-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate

tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate (PubChem CID 177347792) has the molecular formula C19H22ClN5O4 and a molecular weight of 419.87 g/mol. Its IUPAC name is tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate
PubChem CID177347792
Molecular FormulaC19H22ClN5O4
Molecular Weight419.87 g/mol
Exact Mass419.14
IUPAC Nametert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate
SMILESCN1Cc2c(cnn2C2CN(C(=O)OC(C)(C)C)C2)-c2cc(Cl)cc([N+](=O)[O-])c21
InChIInChI=1S/C19H22ClN5O4/c1-19(2,3)29-18(26)23-8-12(9-23)24-16-10-22(4)17-13(14(16)7-21-24)5-11(20)6-15(17)25(27)28/h5-7,12H,8-10H2,1-4H3
InChIKeyDURUBWZZZNOBBT-UHFFFAOYSA-N
XLogP3.85
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.85
H-Bond Donors ≤ 50
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

tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate
CID 177348479
tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate
CID 177347327
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate
CID 177347301
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991
tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
CID 170647755
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
tert-butyl 3-(4-chloropyrazolo[3,4-b]pyridin-1-yl)azetidine-1-carboxylate
CID 165484370
tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate
CID 177347908
tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane
CID 156803033
tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate
CID 170428843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate (CID 177347792) is tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate is CN1Cc2c(cnn2C2CN(C(=O)OC(C)(C)C)C2)-c2cc(Cl)cc([N+](=O)[O-])c21.
What is the InChIKey of tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate?
The InChIKey is DURUBWZZZNOBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O4/c1-19(2,3)29-18(26)23-8-12(9-23)24-16-10-22(4)17-13(14(16)7-21-24)5-11(20)6-15(17)25(27)28/h5-7,12H,8-10H2,1-4H3.
What are the key properties of tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate?
tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate has a molecular weight of 419.87 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate is sourced from PubChem (CID 177347792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).