4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid

C19H27N3O3 — CID 46990531

IUPAC4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid
SMILESCCn1nc(C)c(CN(CCOC)Cc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C19H27N3O3/c1-5-22-15(3)18(14(2)20-22)13-21(10-11-25-4)12-16-6-8-17(9-7-16)19(23)24/h6-9H,5,10-13H2,1-4H3,(H,23,24)
InChIKeyJQSYCJBTKICMBM-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.87
Rot. Bonds9

About 4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid

4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid (PubChem CID 46990531) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid
PubChem CID46990531
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid
SMILESCCn1nc(C)c(CN(CCOC)Cc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C19H27N3O3/c1-5-22-15(3)18(14(2)20-22)13-21(10-11-25-4)12-16-6-8-17(9-7-16)19(23)24/h6-9H,5,10-13H2,1-4H3,(H,23,24)
InChIKeyJQSYCJBTKICMBM-UHFFFAOYSA-N
XLogP2.87
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid (CID 46990531) is 4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid is CCn1nc(C)c(CN(CCOC)Cc2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid?
The InChIKey is JQSYCJBTKICMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-5-22-15(3)18(14(2)20-22)13-21(10-11-25-4)12-16-6-8-17(9-7-16)19(23)24/h6-9H,5,10-13H2,1-4H3,(H,23,24).
What are the key properties of 4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid?
4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid has a molecular weight of 345.44 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 46990531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).