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

C13H13ClN8 — CID 4777191

IUPAC4-[1-(4-chloropyrazol-1-yl)propyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCC(c1nc2c3cnn(C)c3ncn2n1)n1cc(Cl)cn1
InChIInChI=1S/C13H13ClN8/c1-3-10(21-6-8(14)4-17-21)11-18-13-9-5-16-20(2)12(9)15-7-22(13)19-11/h4-7,10H,3H2,1-2H3
InChIKeySLVBQOVFKRKOLA-UHFFFAOYSA-N
MW316.76 g/mol
LogP1.86
Rot. Bonds3

About 4-[1-(4-chloropyrazol-1-yl)propyl]-10-methyl-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)propyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 4777191) has the molecular formula C13H13ClN8 and a molecular weight of 316.76 g/mol. Its IUPAC name is 4-[1-(4-chloropyrazol-1-yl)propyl]-10-methyl-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)propyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID4777191
Molecular FormulaC13H13ClN8
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name4-[1-(4-chloropyrazol-1-yl)propyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCC(c1nc2c3cnn(C)c3ncn2n1)n1cc(Cl)cn1
InChIInChI=1S/C13H13ClN8/c1-3-10(21-6-8(14)4-17-21)11-18-13-9-5-16-20(2)12(9)15-7-22(13)19-11/h4-7,10H,3H2,1-2H3
InChIKeySLVBQOVFKRKOLA-UHFFFAOYSA-N
XLogP1.86
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[1-(4-chloropyrazol-1-yl)propyl]-10-methyl-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)propyl]-10-methyl-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)propyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 4777191) is 4-[1-(4-chloropyrazol-1-yl)propyl]-10-methyl-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)propyl]-10-methyl-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)propyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCC(c1nc2c3cnn(C)c3ncn2n1)n1cc(Cl)cn1.
What is the InChIKey of 4-[1-(4-chloropyrazol-1-yl)propyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is SLVBQOVFKRKOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN8/c1-3-10(21-6-8(14)4-17-21)11-18-13-9-5-16-20(2)12(9)15-7-22(13)19-11/h4-7,10H,3H2,1-2H3.
What are the key properties of 4-[1-(4-chloropyrazol-1-yl)propyl]-10-methyl-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)propyl]-10-methyl-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 316.76 g/mol, XLogP of 1.86, 3 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)propyl]-10-methyl-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 4777191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).