tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate

C13H20N4O5 — CID 118288729

IUPACtert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCc1c([N+](=O)[O-])cnn1C1CN(C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C13H20N4O5/c1-8-9(17(20)21)5-14-16(8)10-6-15(7-11(10)18)12(19)22-13(2,3)4/h5,10-11,18H,6-7H2,1-4H3
InChIKeyQAZCFALXKJXCAB-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.25
Rot. Bonds2

About tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate

tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 118288729) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID118288729
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Nametert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCc1c([N+](=O)[O-])cnn1C1CN(C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C13H20N4O5/c1-8-9(17(20)21)5-14-16(8)10-6-15(7-11(10)18)12(19)22-13(2,3)4/h5,10-11,18H,6-7H2,1-4H3
InChIKeyQAZCFALXKJXCAB-UHFFFAOYSA-N
XLogP1.25
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.25
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

tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl (4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846216
tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
CID 170647755
tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288856
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate
CID 169448587
tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate
CID 177347327
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate
CID 135374496

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate (CID 118288729) is tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate is Cc1c([N+](=O)[O-])cnn1C1CN(C(=O)OC(C)(C)C)CC1O.
What is the InChIKey of tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is QAZCFALXKJXCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-8-9(17(20)21)5-14-16(8)10-6-15(7-11(10)18)12(19)22-13(2,3)4/h5,10-11,18H,6-7H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118288729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).