2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone

C14H15ClN4O3 — CID 75442414

IUPAC2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])cc(Cl)c21)N1CCCCC1
InChIInChI=1S/C14H15ClN4O3/c15-12-7-11(19(21)22)6-10-8-16-18(14(10)12)9-13(20)17-4-2-1-3-5-17/h6-8H,1-5,9H2
InChIKeySDEFHDYBVHVNLH-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.61
Rot. Bonds3

About 2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone

2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone (PubChem CID 75442414) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is 2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone
PubChem CID75442414
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])cc(Cl)c21)N1CCCCC1
InChIInChI=1S/C14H15ClN4O3/c15-12-7-11(19(21)22)6-10-8-16-18(14(10)12)9-13(20)17-4-2-1-3-5-17/h6-8H,1-5,9H2
InChIKeySDEFHDYBVHVNLH-UHFFFAOYSA-N
XLogP2.61
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone (CID 75442414) is 2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone is O=C(Cn1ncc2cc([N+](=O)[O-])cc(Cl)c21)N1CCCCC1.
What is the InChIKey of 2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone?
The InChIKey is SDEFHDYBVHVNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c15-12-7-11(19(21)22)6-10-8-16-18(14(10)12)9-13(20)17-4-2-1-3-5-17/h6-8H,1-5,9H2.
What are the key properties of 2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone?
2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone has a molecular weight of 322.75 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-5-nitroindazol-1-yl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 75442414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).