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

C22H20N6O — CID 11773539

IUPAC3-[[3,5-dimethyl-1-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-4-yl]methyl]phenol
SMILESCc1nn(-c2nnc3c4ccccc4n(C)c3n2)c(C)c1Cc1cccc(O)c1
InChIInChI=1S/C22H20N6O/c1-13-18(12-15-7-6-8-16(29)11-15)14(2)28(26-13)22-23-21-20(24-25-22)17-9-4-5-10-19(17)27(21)3/h4-11,29H,12H2,1-3H3
InChIKeyWBLBCWQWGYTTPU-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.62
Rot. Bonds3

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

3-[[3,5-dimethyl-1-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-4-yl]methyl]phenol (PubChem CID 11773539) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-1-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-4-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[3,5-dimethyl-1-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-4-yl]methyl]phenol
PubChem CID11773539
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name3-[[3,5-dimethyl-1-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-4-yl]methyl]phenol
SMILESCc1nn(-c2nnc3c4ccccc4n(C)c3n2)c(C)c1Cc1cccc(O)c1
InChIInChI=1S/C22H20N6O/c1-13-18(12-15-7-6-8-16(29)11-15)14(2)28(26-13)22-23-21-20(24-25-22)17-9-4-5-10-19(17)27(21)3/h4-11,29H,12H2,1-3H3
InChIKeyWBLBCWQWGYTTPU-UHFFFAOYSA-N
XLogP3.62
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-1-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-4-yl]methyl]phenol?
The IUPAC name of 3-[[3,5-dimethyl-1-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-4-yl]methyl]phenol (CID 11773539) is 3-[[3,5-dimethyl-1-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-4-yl]methyl]phenol.
What is the SMILES notation for 3-[[3,5-dimethyl-1-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-4-yl]methyl]phenol?
The canonical SMILES for 3-[[3,5-dimethyl-1-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-4-yl]methyl]phenol is Cc1nn(-c2nnc3c4ccccc4n(C)c3n2)c(C)c1Cc1cccc(O)c1.
What is the InChIKey of 3-[[3,5-dimethyl-1-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-4-yl]methyl]phenol?
The InChIKey is WBLBCWQWGYTTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-13-18(12-15-7-6-8-16(29)11-15)14(2)28(26-13)22-23-21-20(24-25-22)17-9-4-5-10-19(17)27(21)3/h4-11,29H,12H2,1-3H3.
What are the key properties of 3-[[3,5-dimethyl-1-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-4-yl]methyl]phenol?
3-[[3,5-dimethyl-1-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-4-yl]methyl]phenol has a molecular weight of 384.44 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethyl-1-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)pyrazol-4-yl]methyl]phenol is sourced from PubChem (CID 11773539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).