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

C18H18ClN5O2 — CID 34505196

IUPAC1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-nitroindazole
SMILESO=[N+]([O-])c1ccc2c(cnn2CN2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C18H18ClN5O2/c19-16-3-1-2-4-18(16)22-9-7-21(8-10-22)13-23-17-6-5-15(24(25)26)11-14(17)12-20-23/h1-6,11-12H,7-10,13H2
InChIKeyPYHMEOYUKFKQOQ-UHFFFAOYSA-N
MW371.83 g/mol
LogP3.38
Rot. Bonds4

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

1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-nitroindazole (PubChem CID 34505196) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-nitroindazole.

Molecular Properties

Compound Name1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-nitroindazole
PubChem CID34505196
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-nitroindazole
SMILESO=[N+]([O-])c1ccc2c(cnn2CN2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C18H18ClN5O2/c19-16-3-1-2-4-18(16)22-9-7-21(8-10-22)13-23-17-6-5-15(24(25)26)11-14(17)12-20-23/h1-6,11-12H,7-10,13H2
InChIKeyPYHMEOYUKFKQOQ-UHFFFAOYSA-N
XLogP3.38
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-nitroindazole?
The IUPAC name of 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-nitroindazole (CID 34505196) is 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-nitroindazole.
What is the SMILES notation for 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-nitroindazole?
The canonical SMILES for 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-nitroindazole is O=[N+]([O-])c1ccc2c(cnn2CN2CCN(c3ccccc3Cl)CC2)c1.
What is the InChIKey of 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-nitroindazole?
The InChIKey is PYHMEOYUKFKQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c19-16-3-1-2-4-18(16)22-9-7-21(8-10-22)13-23-17-6-5-15(24(25)26)11-14(17)12-20-23/h1-6,11-12H,7-10,13H2.
What are the key properties of 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-nitroindazole?
1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-nitroindazole has a molecular weight of 371.83 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-nitroindazole is sourced from PubChem (CID 34505196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).