tert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate

C19H24N4O5 — CID 118337000

IUPACtert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate
SMILESCn1c(C2CCN(C(=O)OC(C)(C)C)C2)c([N+](=O)[O-])c(=O)n1-c1ccccc1
InChIInChI=1S/C19H24N4O5/c1-19(2,3)28-18(25)21-11-10-13(12-21)15-16(23(26)27)17(24)22(20(15)4)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3
InChIKeyFNFMJFJKJKNSCF-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate (PubChem CID 118337000) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is tert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate
PubChem CID118337000
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Nametert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate
SMILESCn1c(C2CCN(C(=O)OC(C)(C)C)C2)c([N+](=O)[O-])c(=O)n1-c1ccccc1
InChIInChI=1S/C19H24N4O5/c1-19(2,3)28-18(25)21-11-10-13(12-21)15-16(23(26)27)17(24)22(20(15)4)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3
InChIKeyFNFMJFJKJKNSCF-UHFFFAOYSA-N
XLogP2.81
TPSA99.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.81
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-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
CID 158730195
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-aminopyrrolidine-1-carboxylate;2-methylisoindole-1,3-dione
CID 145219932
tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate
CID 86330645
tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate
CID 122643880
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 3-(2-methyl-5-oxo-1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 170985066
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate (CID 118337000) is tert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate is Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)c([N+](=O)[O-])c(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is FNFMJFJKJKNSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-19(2,3)28-18(25)21-11-10-13(12-21)15-16(23(26)27)17(24)22(20(15)4)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118337000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).