3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene

C21H21N5 — CID 122551670

IUPAC3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
SMILESCc1ccc(C)c(C2CCc3nc4ccc(-c5cnn(C)c5)nc4n32)c1
InChIInChI=1S/C21H21N5/c1-13-4-5-14(2)16(10-13)19-8-9-20-23-18-7-6-17(24-21(18)26(19)20)15-11-22-25(3)12-15/h4-7,10-12,19H,8-9H2,1-3H3
InChIKeyPSRKUYMWFFZUMV-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.98
Rot. Bonds2

About 3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene

3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene (PubChem CID 122551670) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
PubChem CID122551670
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
SMILESCc1ccc(C)c(C2CCc3nc4ccc(-c5cnn(C)c5)nc4n32)c1
InChIInChI=1S/C21H21N5/c1-13-4-5-14(2)16(10-13)19-8-9-20-23-18-7-6-17(24-21(18)26(19)20)15-11-22-25(3)12-15/h4-7,10-12,19H,8-9H2,1-3H3
InChIKeyPSRKUYMWFFZUMV-UHFFFAOYSA-N
XLogP3.98
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The IUPAC name of 3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene (CID 122551670) is 3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The canonical SMILES for 3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene is Cc1ccc(C)c(C2CCc3nc4ccc(-c5cnn(C)c5)nc4n32)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The InChIKey is PSRKUYMWFFZUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-13-4-5-14(2)16(10-13)19-8-9-20-23-18-7-6-17(24-21(18)26(19)20)15-11-22-25(3)12-15/h4-7,10-12,19H,8-9H2,1-3H3.
What are the key properties of 3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene has a molecular weight of 343.43 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene is sourced from PubChem (CID 122551670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).