methyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate

C18H21N5O4 — CID 175973059

IUPACmethyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(C34CC(N5CCNCC5)(C3)C4)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O4/c1-27-16(24)13-7-14-12(6-15(13)23(25)26)8-22(20-14)18-9-17(10-18,11-18)21-4-2-19-3-5-21/h6-8,19H,2-5,9-11H2,1H3
InChIKeyCTCBLIIXARFKKA-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.27
Rot. Bonds4

About methyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate

methyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate (PubChem CID 175973059) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate
PubChem CID175973059
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Namemethyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(C34CC(N5CCNCC5)(C3)C4)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O4/c1-27-16(24)13-7-14-12(6-15(13)23(25)26)8-22(20-14)18-9-17(10-18,11-18)21-4-2-19-3-5-21/h6-8,19H,2-5,9-11H2,1H3
InChIKeyCTCBLIIXARFKKA-UHFFFAOYSA-N
XLogP1.27
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate
CID 175973005
methyl 2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylate;hydrochloride
CID 175973043
methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate
CID 155438779
methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate
CID 175973024
3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid
CID 176657170
methyl 5-nitro-1H-indole-6-carboxylate
CID 74890529
methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate
CID 165370550
methyl 2-nitro-3-piperazin-1-ylbenzoate
CID 176889711
methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate
CID 153293871
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate
CID 71471192
methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
CID 133391198

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate?
The IUPAC name of methyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate (CID 175973059) is methyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate.
What is the SMILES notation for methyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate?
The canonical SMILES for methyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate is COC(=O)c1cc2nn(C34CC(N5CCNCC5)(C3)C4)cc2cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate?
The InChIKey is CTCBLIIXARFKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-27-16(24)13-7-14-12(6-15(13)23(25)26)8-22(20-14)18-9-17(10-18,11-18)21-4-2-19-3-5-21/h6-8,19H,2-5,9-11H2,1H3.
What are the key properties of methyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate?
methyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate is sourced from PubChem (CID 175973059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).