3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid

C14H17N3O2 — CID 106105331

IUPAC3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCCc1ccn(C)n1
InChIInChI=1S/C14H17N3O2/c1-10-9-11(14(18)19)3-4-13(10)15-7-5-12-6-8-17(2)16-12/h3-4,6,8-9,15H,5,7H2,1-2H3,(H,18,19)
InChIKeyUUEXDEMEOSVZDB-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.08
Rot. Bonds5

About 3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid

3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid (PubChem CID 106105331) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
PubChem CID106105331
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCCc1ccn(C)n1
InChIInChI=1S/C14H17N3O2/c1-10-9-11(14(18)19)3-4-13(10)15-7-5-12-6-8-17(2)16-12/h3-4,6,8-9,15H,5,7H2,1-2H3,(H,18,19)
InChIKeyUUEXDEMEOSVZDB-UHFFFAOYSA-N
XLogP2.08
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106106257
2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]pyridine-4-carboxylic acid
CID 106105316
5-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]pyridine-3-carboxylic acid
CID 106105319
2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105322
4-amino-N-methyl-3-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106103991
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106106264
3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 114186370
1-[4-[2-(1-methylpyrazol-3-yl)ethylamino]phenyl]propan-1-one
CID 106105494
3-methyl-4-(2-pyridin-3-ylethylamino)benzoic acid
CID 55107885
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid (CID 106105331) is 3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid is Cc1cc(C(=O)O)ccc1NCCc1ccn(C)n1.
What is the InChIKey of 3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid?
The InChIKey is UUEXDEMEOSVZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-9-11(14(18)19)3-4-13(10)15-7-5-12-6-8-17(2)16-12/h3-4,6,8-9,15H,5,7H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid?
3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 106105331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).