3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid

C15H19N3O2 — CID 19624663

IUPAC3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid
SMILESCCn1ncc(CNc2cccc(C(=O)O)c2C)c1C
InChIInChI=1S/C15H19N3O2/c1-4-18-11(3)12(9-17-18)8-16-14-7-5-6-13(10(14)2)15(19)20/h5-7,9,16H,4,8H2,1-3H3,(H,19,20)
InChIKeySOQOXBICKSOEBY-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.83
Rot. Bonds5

About 3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid

3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid (PubChem CID 19624663) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid
PubChem CID19624663
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid
SMILESCCn1ncc(CNc2cccc(C(=O)O)c2C)c1C
InChIInChI=1S/C15H19N3O2/c1-4-18-11(3)12(9-17-18)8-16-14-7-5-6-13(10(14)2)15(19)20/h5-7,9,16H,4,8H2,1-3H3,(H,19,20)
InChIKeySOQOXBICKSOEBY-UHFFFAOYSA-N
XLogP2.83
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid
CID 66116637
2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid
CID 43737364
3-[(5-hydroxy-2-pyridinyl)methylamino]-2-methylbenzoic acid
CID 79784003
2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
CID 17058216
3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid
CID 107737786
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 132972483
3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-methylbenzamide
CID 79611745
3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059594
2-methyl-3-(pentylamino)benzoic acid
CID 43737202
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
CID 64578617
3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid
CID 81413532

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid (CID 19624663) is 3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid is CCn1ncc(CNc2cccc(C(=O)O)c2C)c1C.
What is the InChIKey of 3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid?
The InChIKey is SOQOXBICKSOEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-18-11(3)12(9-17-18)8-16-14-7-5-6-13(10(14)2)15(19)20/h5-7,9,16H,4,8H2,1-3H3,(H,19,20).
What are the key properties of 3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid?
3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 19624663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).