3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid

C14H16BrN3O2 — CID 102823300

IUPAC3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
SMILESCCc1nn(C)cc1CNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H16BrN3O2/c1-3-13-10(8-18(2)17-13)7-16-12-5-9(14(19)20)4-11(15)6-12/h4-6,8,16H,3,7H2,1-2H3,(H,19,20)
InChIKeyHDCOLDWGGFSVSI-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.06
Rot. Bonds5

About 3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid

3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid (PubChem CID 102823300) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
PubChem CID102823300
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
SMILESCCc1nn(C)cc1CNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H16BrN3O2/c1-3-13-10(8-18(2)17-13)7-16-12-5-9(14(19)20)4-11(15)6-12/h4-6,8,16H,3,7H2,1-2H3,(H,19,20)
InChIKeyHDCOLDWGGFSVSI-UHFFFAOYSA-N
XLogP3.06
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3,5-dimethylaniline
CID 112549337
2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112668796
3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 115991762
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 115991752
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]phenol
CID 112668893
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-hydroxy-2-methylpropanamide
CID 103430361
2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112668885
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 115991759
3-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-fluoroaniline
CID 103894043
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-2-methylphenol
CID 112669125
6-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]pyrazine-2-carboxylic acid
CID 112670129
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 112549346

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid (CID 102823300) is 3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid is CCc1nn(C)cc1CNc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid?
The InChIKey is HDCOLDWGGFSVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-3-13-10(8-18(2)17-13)7-16-12-5-9(14(19)20)4-11(15)6-12/h4-6,8,16H,3,7H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid?
3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid has a molecular weight of 338.21 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 102823300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).