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

C24H22N6O2 — CID 11453071

IUPAC4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid
SMILESCCn1c2ccccc2c2nnc(-n3nc(C)c(Cc4ccc(C(=O)O)cc4)c3C)nc21
InChIInChI=1S/C24H22N6O2/c1-4-29-20-8-6-5-7-18(20)21-22(29)25-24(27-26-21)30-15(3)19(14(2)28-30)13-16-9-11-17(12-10-16)23(31)32/h5-12H,4,13H2,1-3H3,(H,31,32)
InChIKeyTXUGGRIVVDCBDB-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.09
Rot. Bonds5

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

4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid (PubChem CID 11453071) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid
PubChem CID11453071
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid
SMILESCCn1c2ccccc2c2nnc(-n3nc(C)c(Cc4ccc(C(=O)O)cc4)c3C)nc21
InChIInChI=1S/C24H22N6O2/c1-4-29-20-8-6-5-7-18(20)21-22(29)25-24(27-26-21)30-15(3)19(14(2)28-30)13-16-9-11-17(12-10-16)23(31)32/h5-12H,4,13H2,1-3H3,(H,31,32)
InChIKeyTXUGGRIVVDCBDB-UHFFFAOYSA-N
XLogP4.09
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 59010755
3-(4-benzhydryl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 11317078
4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one
CID 5023421
5-butyl-3-(3,4,5-trimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indole
CID 11336584
3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 59010754
6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136888486
ethane;5-methyl-3-(3,4,5-trimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indole
CID 91465577
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
CID 84612805
9-ethylcarbazole-3-carboxylic acid
CID 4912869
3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 5308853
N,N-dibenzyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6416564
N-(4-benzoylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 23832808

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid (CID 11453071) is 4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid is CCn1c2ccccc2c2nnc(-n3nc(C)c(Cc4ccc(C(=O)O)cc4)c3C)nc21.
What is the InChIKey of 4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid?
The InChIKey is TXUGGRIVVDCBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-4-29-20-8-6-5-7-18(20)21-22(29)25-24(27-26-21)30-15(3)19(14(2)28-30)13-16-9-11-17(12-10-16)23(31)32/h5-12H,4,13H2,1-3H3,(H,31,32).
What are the key properties of 4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid?
4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid has a molecular weight of 426.48 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]benzoic acid is sourced from PubChem (CID 11453071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).