tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate

C20H25N5O4 — CID 177347301

IUPACtert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate
SMILESC=C1c2c(cnn2C2CN(C(=O)OC(C)(C)C)C2)C2=C(C([N+](=O)[O-])=CCC2)N1C
InChIInChI=1S/C20H25N5O4/c1-12-17-15(14-7-6-8-16(25(27)28)18(14)22(12)5)9-21-24(17)13-10-23(11-13)19(26)29-20(2,3)4/h8-9,13H,1,6-7,10-11H2,2-5H3
InChIKeyOBPVMSNSTNJZCE-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate

tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate (PubChem CID 177347301) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate
PubChem CID177347301
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Nametert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate
SMILESC=C1c2c(cnn2C2CN(C(=O)OC(C)(C)C)C2)C2=C(C([N+](=O)[O-])=CCC2)N1C
InChIInChI=1S/C20H25N5O4/c1-12-17-15(14-7-6-8-16(25(27)28)18(14)22(12)5)9-21-24(17)13-10-23(11-13)19(26)29-20(2,3)4/h8-9,13H,1,6-7,10-11H2,2-5H3
InChIKeyOBPVMSNSTNJZCE-UHFFFAOYSA-N
XLogP3.26
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.26
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-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate
CID 177347792
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate
CID 177347327
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
CID 156730457
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288856
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
CID 169254020
tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate (CID 177347301) is tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate is C=C1c2c(cnn2C2CN(C(=O)OC(C)(C)C)C2)C2=C(C([N+](=O)[O-])=CCC2)N1C.
What is the InChIKey of tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate?
The InChIKey is OBPVMSNSTNJZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-12-17-15(14-7-6-8-16(25(27)28)18(14)22(12)5)9-21-24(17)13-10-23(11-13)19(26)29-20(2,3)4/h8-9,13H,1,6-7,10-11H2,2-5H3.
What are the key properties of tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate?
tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-methyl-4-methylidene-6-nitro-8,9-dihydropyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate is sourced from PubChem (CID 177347301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).