4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C15H13ClN8 — CID 78364887

IUPAC4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESClC1CNNC1c1nc2c3cnn(-c4ccccc4)c3ncn2n1
InChIInChI=1S/C15H13ClN8/c16-11-7-18-21-12(11)13-20-15-10-6-19-24(9-4-2-1-3-5-9)14(10)17-8-23(15)22-13/h1-6,8,11-12,18,21H,7H2
InChIKeyHJNCPIJYESCOID-UHFFFAOYSA-N
MW340.78 g/mol
LogP1.22
Rot. Bonds2

About 4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 78364887) has the molecular formula C15H13ClN8 and a molecular weight of 340.78 g/mol. Its IUPAC name is 4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID78364887
Molecular FormulaC15H13ClN8
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC Name4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESClC1CNNC1c1nc2c3cnn(-c4ccccc4)c3ncn2n1
InChIInChI=1S/C15H13ClN8/c16-11-7-18-21-12(11)13-20-15-10-6-19-24(9-4-2-1-3-5-9)14(10)17-8-23(15)22-13/h1-6,8,11-12,18,21H,7H2
InChIKeyHJNCPIJYESCOID-UHFFFAOYSA-N
XLogP1.22
TPSA84.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571435
4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19584175
4-(5-methyl-1H-pyrazol-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571448
4-[(3,5-dimethylpyrazol-1-yl)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776628
4-[(3-methoxyphenoxy)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 663418
10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione
CID 45486143
4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582520
4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 51392458
10-(3-chlorophenyl)-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 939570
4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19585151
10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 98337502
4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571449

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 78364887) is 4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is ClC1CNNC1c1nc2c3cnn(-c4ccccc4)c3ncn2n1.
What is the InChIKey of 4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is HJNCPIJYESCOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN8/c16-11-7-18-21-12(11)13-20-15-10-6-19-24(9-4-2-1-3-5-9)14(10)17-8-23(15)22-13/h1-6,8,11-12,18,21H,7H2.
What are the key properties of 4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 340.78 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 78364887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).