Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate

Name: Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₂N₄O₄ — CID 18796478

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate

SMILESCC(C)(C)OC(=O)N1CCC(Cn2ncc3ccc([N+](=O)[O-])cc32)C1

InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-16(22)19-7-6-12(10-19)11-20-15-8-14(21(23)24)5-4-13(15)9-18-20/h4-5,8-9,12H,6-7,10-11H2,1-3H3

InChIKeyPCFLVPPNCMCCMX-UHFFFAOYSA-N

MW346.39 g/mol

LogP3.20

Rot. Bonds3

About Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate

Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 18796478) has the molecular formula C₁₇H₂₂N₄O₄ and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID	18796478
Molecular Formula	C₁₇H₂₂N₄O₄
Molecular Weight	346.39 g/mol
Exact Mass	346.16
IUPAC Name	tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILES	CC(C)(C)OC(=O)N1CCC(Cn2ncc3ccc([N+](=O)[O-])cc32)C1
InChI	InChI=1S/C17H22N4O4/c1-17(2,3)25-16(22)19-7-6-12(10-19)11-20-15-8-14(21(23)24)5-4-13(15)9-18-20/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKey	PCFLVPPNCMCCMX-UHFFFAOYSA-N
XLogP	3.20
TPSA	90.50 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.39
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate (CID 18796478) is tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2ncc3ccc([N+](=O)[O-])cc32)C1.

What is the InChIKey of Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate?

The InChIKey is PCFLVPPNCMCCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-17(2,3)25-16(22)19-7-6-12(10-19)11-20-15-8-14(21(23)24)5-4-13(15)9-18-20/h4-5,8-9,12H,6-7,10-11H2,1-3H3.

What are the key properties of Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate?

Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18796478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 18796478 — identifiers, structure, computed properties (public domain)

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