tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane

C14H24N4O4 — CID 156721962

IUPACtert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(n2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C12H18N4O4.C2H6/c1-12(2,3)20-11(17)14-5-4-9(7-14)15-8-10(6-13-15)16(18)19;1-2/h6,8-9H,4-5,7H2,1-3H3;1-2H3
InChIKeyUOAJXWBYQNQQQR-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane

tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane (PubChem CID 156721962) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
PubChem CID156721962
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Nametert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(n2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C12H18N4O4.C2H6/c1-12(2,3)20-11(17)14-5-4-9(7-14)15-8-10(6-13-15)16(18)19;1-2/h6,8-9H,4-5,7H2,1-3H3;1-2H3
InChIKeyUOAJXWBYQNQQQR-UHFFFAOYSA-N
XLogP3.00
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 177197342
tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate
CID 118288827
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456
tert-butyl 3-[4-(3H-benzimidazol-5-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 140700037
tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate
CID 96536772
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate
CID 121208717
tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 169092669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane (CID 156721962) is tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(n2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane?
The InChIKey is UOAJXWBYQNQQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4.C2H6/c1-12(2,3)20-11(17)14-5-4-9(7-14)15-8-10(6-13-15)16(18)19;1-2/h6,8-9H,4-5,7H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane?
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane has a molecular weight of 312.37 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 156721962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).