benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate

C24H27N5O5 — CID 134835554

IUPACbenzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2nn(C3CCCCO3)c3cccc([N+](=O)[O-])c23)CC1
InChIInChI=1S/C24H27N5O5/c30-24(34-17-18-7-2-1-3-8-18)27-14-12-26(13-15-27)23-22-19(9-6-10-20(22)29(31)32)28(25-23)21-11-4-5-16-33-21/h1-3,6-10,21H,4-5,11-17H2
InChIKeyAWJMNJYRLRDFIY-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.10
Rot. Bonds5

About benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate

benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate (PubChem CID 134835554) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate
PubChem CID134835554
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Namebenzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2nn(C3CCCCO3)c3cccc([N+](=O)[O-])c23)CC1
InChIInChI=1S/C24H27N5O5/c30-24(34-17-18-7-2-1-3-8-18)27-14-12-26(13-15-27)23-22-19(9-6-10-20(22)29(31)32)28(25-23)21-11-4-5-16-33-21/h1-3,6-10,21H,4-5,11-17H2
InChIKeyAWJMNJYRLRDFIY-UHFFFAOYSA-N
XLogP4.10
TPSA102.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
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

benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 58638521
benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 133397615
benzyl 4-(oxolane-2-carbonyl)piperazine-1-carboxylate
CID 85064014
benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 156812110
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene
CID 174575129
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
(Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium
CID 135411252
benzyl 4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 58495700

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate (CID 134835554) is benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2nn(C3CCCCO3)c3cccc([N+](=O)[O-])c23)CC1.
What is the InChIKey of benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate?
The InChIKey is AWJMNJYRLRDFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c30-24(34-17-18-7-2-1-3-8-18)27-14-12-26(13-15-27)23-22-19(9-6-10-20(22)29(31)32)28(25-23)21-11-4-5-16-33-21/h1-3,6-10,21H,4-5,11-17H2.
What are the key properties of benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate?
benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134835554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).