2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone

C19H26N6O3 — CID 46665054

IUPAC2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1)N1CCCCC1
InChIInChI=1S/C19H26N6O3/c26-19(23-6-2-1-3-7-23)14-21-8-10-22(11-9-21)15-24-18-5-4-17(25(27)28)12-16(18)13-20-24/h4-5,12-13H,1-3,6-11,14-15H2
InChIKeyOOZAWXXTILGRTL-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.53
Rot. Bonds5

About 2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 46665054) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID46665054
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1)N1CCCCC1
InChIInChI=1S/C19H26N6O3/c26-19(23-6-2-1-3-7-23)14-21-8-10-22(11-9-21)15-24-18-5-4-17(25(27)28)12-16(18)13-20-24/h4-5,12-13H,1-3,6-11,14-15H2
InChIKeyOOZAWXXTILGRTL-UHFFFAOYSA-N
XLogP1.53
TPSA87.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.53
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

1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole
CID 35956497
ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate
CID 29427718
(2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone
CID 32794355
(3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 35976837
1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid
CID 53206386
2-methoxy-N-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]acetamide
CID 47060658
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134025169
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole
CID 29427799
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone (CID 46665054) is 2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone is O=C(CN1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1)N1CCCCC1.
What is the InChIKey of 2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is OOZAWXXTILGRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c26-19(23-6-2-1-3-7-23)14-21-8-10-22(11-9-21)15-24-18-5-4-17(25(27)28)12-16(18)13-20-24/h4-5,12-13H,1-3,6-11,14-15H2.
What are the key properties of 2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 386.46 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 46665054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).