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

C18H15ClN8 — CID 19585151

IUPAC4-[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
SMILESCC(Cn1cc(Cl)cn1)c1nc2c3cnn(-c4ccccc4)c3ncn2n1
InChIInChI=1S/C18H15ClN8/c1-12(9-25-10-13(19)7-21-25)16-23-18-15-8-22-27(14-5-3-2-4-6-14)17(15)20-11-26(18)24-16/h2-8,10-12H,9H2,1H3
InChIKeyROUJWWMHKWWUJM-UHFFFAOYSA-N
MW378.83 g/mol
LogP3.12
Rot. Bonds4

About 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

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 (PubChem CID 19585151) has the molecular formula C18H15ClN8 and a molecular weight of 378.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID19585151
Molecular FormulaC18H15ClN8
Molecular Weight378.83 g/mol
Exact Mass378.11
IUPAC Name4-[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
SMILESCC(Cn1cc(Cl)cn1)c1nc2c3cnn(-c4ccccc4)c3ncn2n1
InChIInChI=1S/C18H15ClN8/c1-12(9-25-10-13(19)7-21-25)16-23-18-15-8-22-27(14-5-3-2-4-6-14)17(15)20-11-26(18)24-16/h2-8,10-12H,9H2,1H3
InChIKeyROUJWWMHKWWUJM-UHFFFAOYSA-N
XLogP3.12
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Cn1cc(Cl)cn1)c1nc2c3cnn(-c4ccccc4)c3ncn2n1.
What is the InChIKey of 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?
The InChIKey is ROUJWWMHKWWUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN8/c1-12(9-25-10-13(19)7-21-25)16-23-18-15-8-22-27(14-5-3-2-4-6-14)17(15)20-11-26(18)24-16/h2-8,10-12H,9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 378.83 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19585151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).