3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol

C23H22N6O — CID 11176989

IUPAC3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol
SMILESCCn1c2ccccc2c2nnc(-n3nc(C)c(Cc4cccc(O)c4)c3C)nc21
InChIInChI=1S/C23H22N6O/c1-4-28-20-11-6-5-10-18(20)21-22(28)24-23(26-25-21)29-15(3)19(14(2)27-29)13-16-8-7-9-17(30)12-16/h5-12,30H,4,13H2,1-3H3
InChIKeySAEPBNCALQETQH-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.10
Rot. Bonds4

About 3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol

3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol (PubChem CID 11176989) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol
PubChem CID11176989
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol
SMILESCCn1c2ccccc2c2nnc(-n3nc(C)c(Cc4cccc(O)c4)c3C)nc21
InChIInChI=1S/C23H22N6O/c1-4-28-20-11-6-5-10-18(20)21-22(28)24-23(26-25-21)29-15(3)19(14(2)27-29)13-16-8-7-9-17(30)12-16/h5-12,30H,4,13H2,1-3H3
InChIKeySAEPBNCALQETQH-UHFFFAOYSA-N
XLogP4.10
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol?
The IUPAC name of 3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol (CID 11176989) is 3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol.
What is the SMILES notation for 3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol?
The canonical SMILES for 3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol is CCn1c2ccccc2c2nnc(-n3nc(C)c(Cc4cccc(O)c4)c3C)nc21.
What is the InChIKey of 3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol?
The InChIKey is SAEPBNCALQETQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-4-28-20-11-6-5-10-18(20)21-22(28)24-23(26-25-21)29-15(3)19(14(2)27-29)13-16-8-7-9-17(30)12-16/h5-12,30H,4,13H2,1-3H3.
What are the key properties of 3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol?
3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol has a molecular weight of 398.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]phenol is sourced from PubChem (CID 11176989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).