4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C18H14N6 — CID 53247380

IUPAC4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCn1cc(-c2cc3c(ncc4cnc(-c5ccccc5)n43)[nH]2)cn1
InChIInChI=1S/C18H14N6/c1-23-11-13(8-21-23)15-7-16-17(22-15)19-9-14-10-20-18(24(14)16)12-5-3-2-4-6-12/h2-11,22H,1H3
InChIKeyWXKGJZLCSGFOCY-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.28
Rot. Bonds2

About 4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 53247380) has the molecular formula C18H14N6 and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID53247380
Molecular FormulaC18H14N6
Molecular Weight314.35 g/mol
Exact Mass314.13
IUPAC Name4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCn1cc(-c2cc3c(ncc4cnc(-c5ccccc5)n43)[nH]2)cn1
InChIInChI=1S/C18H14N6/c1-23-11-13(8-21-23)15-7-16-17(22-15)19-9-14-10-20-18(24(14)16)12-5-3-2-4-6-12/h2-11,22H,1H3
InChIKeyWXKGJZLCSGFOCY-UHFFFAOYSA-N
XLogP3.28
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 53247380) is 4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cn1cc(-c2cc3c(ncc4cnc(-c5ccccc5)n43)[nH]2)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is WXKGJZLCSGFOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6/c1-23-11-13(8-21-23)15-7-16-17(22-15)19-9-14-10-20-18(24(14)16)12-5-3-2-4-6-12/h2-11,22H,1H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 314.35 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-12-phenyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 53247380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).