tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate

C16H16N4O4 — CID 135543589

IUPACtert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc[nH]2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H16N4O4/c1-16(2,3)24-15(21)19-13-7-6-10(20(22)23)9-11(13)14(18-19)12-5-4-8-17-12/h4-9,17H,1-3H3
InChIKeyMUGLPCYHOTWORA-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate

tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate (PubChem CID 135543589) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate
PubChem CID135543589
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Nametert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc[nH]2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H16N4O4/c1-16(2,3)24-15(21)19-13-7-6-10(20(22)23)9-11(13)14(18-19)12-5-4-8-17-12/h4-9,17H,1-3H3
InChIKeyMUGLPCYHOTWORA-UHFFFAOYSA-N
XLogP3.72
TPSA103.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate (CID 135543589) is tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccc[nH]2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate?
The InChIKey is MUGLPCYHOTWORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-16(2,3)24-15(21)19-13-7-6-10(20(22)23)9-11(13)14(18-19)12-5-4-8-17-12/h4-9,17H,1-3H3.
What are the key properties of tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate?
tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate is sourced from PubChem (CID 135543589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).