1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole

C21H24N4O3 — CID 20814976

IUPAC1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole
SMILESO=[N+]([O-])c1ccc(Cn2ncc3c(OCCN4CCCCC4)cccc32)cc1
InChIInChI=1S/C21H24N4O3/c26-25(27)18-9-7-17(8-10-18)16-24-20-5-4-6-21(19(20)15-22-24)28-14-13-23-11-2-1-3-12-23/h4-10,15H,1-3,11-14,16H2
InChIKeyHJNMPIOWGJSCFM-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.86
Rot. Bonds7

About 1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole

1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole (PubChem CID 20814976) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole
PubChem CID20814976
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole
SMILESO=[N+]([O-])c1ccc(Cn2ncc3c(OCCN4CCCCC4)cccc32)cc1
InChIInChI=1S/C21H24N4O3/c26-25(27)18-9-7-17(8-10-18)16-24-20-5-4-6-21(19(20)15-22-24)28-14-13-23-11-2-1-3-12-23/h4-10,15H,1-3,11-14,16H2
InChIKeyHJNMPIOWGJSCFM-UHFFFAOYSA-N
XLogP3.86
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
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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Related Compounds

N,N-dimethyl-2-(10-nitro-8-oxa-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine
CID 44404781
(2S)-4-[(1-methylindazol-5-yl)methyl]-2-(phenoxymethyl)morpholine
CID 127032086
(E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine
CID 46703746
3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole
CID 46703748
5-nitro-3-phenylmethoxy-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole
CID 46703749
N,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine
CID 11153325
N,N-dimethyl-2-(8-oxa-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine
CID 11701866
5-Nitro-3-phenylmethoxy-1-(5-piperidin-1-ylpentyl)indazole
CID 42641515
10-Nitro-14-(2-pyrrolidin-1-ylethyl)-8-oxa-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaene
CID 44404782
10-Nitro-14-(2-piperidin-1-ylethyl)-8-oxa-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaene
CID 44404788
14-(2-Piperidin-1-ylethyl)-8-oxa-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaene
CID 44404793
3-Methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride
CID 44582972

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole (CID 20814976) is 1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole is O=[N+]([O-])c1ccc(Cn2ncc3c(OCCN4CCCCC4)cccc32)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole?
The InChIKey is HJNMPIOWGJSCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-25(27)18-9-7-17(8-10-18)16-24-20-5-4-6-21(19(20)15-22-24)28-14-13-23-11-2-1-3-12-23/h4-10,15H,1-3,11-14,16H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole?
1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole has a molecular weight of 380.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-4-(2-piperidin-1-ylethoxy)indazole is sourced from PubChem (CID 20814976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).