4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C12H16ClN3 — CID 165112662

IUPAC4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESClC1CCCC2NNC(c3cccnc3)C12
InChIInChI=1S/C12H16ClN3/c13-9-4-1-5-10-11(9)12(16-15-10)8-3-2-6-14-7-8/h2-3,6-7,9-12,15-16H,1,4-5H2
InChIKeyUBACPFAVLUDHAP-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.01
Rot. Bonds1

About 4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 165112662) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID165112662
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESClC1CCCC2NNC(c3cccnc3)C12
InChIInChI=1S/C12H16ClN3/c13-9-4-1-5-10-11(9)12(16-15-10)8-3-2-6-14-7-8/h2-3,6-7,9-12,15-16H,1,4-5H2
InChIKeyUBACPFAVLUDHAP-UHFFFAOYSA-N
XLogP2.01
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 165112662) is 4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is ClC1CCCC2NNC(c3cccnc3)C12.
What is the InChIKey of 4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is UBACPFAVLUDHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c13-9-4-1-5-10-11(9)12(16-15-10)8-3-2-6-14-7-8/h2-3,6-7,9-12,15-16H,1,4-5H2.
What are the key properties of 4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 237.73 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 165112662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).