1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole

C20H23N5O3 — CID 29427799

IUPAC1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole
SMILESCCOc1ccccc1N1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C20H23N5O3/c1-2-28-20-6-4-3-5-19(20)23-11-9-22(10-12-23)15-24-18-8-7-17(25(26)27)13-16(18)14-21-24/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyBPTOWWMGKKGXMX-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.12
Rot. Bonds6

About 1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole

1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole (PubChem CID 29427799) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole.

Molecular Properties

Compound Name1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole
PubChem CID29427799
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole
SMILESCCOc1ccccc1N1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C20H23N5O3/c1-2-28-20-6-4-3-5-19(20)23-11-9-22(10-12-23)15-24-18-8-7-17(25(26)27)13-16(18)14-21-24/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyBPTOWWMGKKGXMX-UHFFFAOYSA-N
XLogP3.12
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate
CID 29427718
1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole
CID 35956497
1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791208
2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 46665054
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020700
2-methoxy-N-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]acetamide
CID 47060658
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8703723
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091
(2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone
CID 32794355
N-[[1-[(5-nitroindazol-1-yl)methyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044490
(Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 8691511
1-[(2R)-2-methoxypropyl]-5-nitroindazole
CID 141387350

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole?
The IUPAC name of 1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole (CID 29427799) is 1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole.
What is the SMILES notation for 1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole?
The canonical SMILES for 1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole is CCOc1ccccc1N1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1.
What is the InChIKey of 1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole?
The InChIKey is BPTOWWMGKKGXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-2-28-20-6-4-3-5-19(20)23-11-9-22(10-12-23)15-24-18-8-7-17(25(26)27)13-16(18)14-21-24/h3-8,13-14H,2,9-12,15H2,1H3.
What are the key properties of 1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole?
1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole has a molecular weight of 381.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole is sourced from PubChem (CID 29427799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).