3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid

C14H16BrN3O2 — CID 166267725

IUPAC3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid
SMILESCc1cc(NCc2c(Br)c(C)nn2C)cc(C(=O)O)c1
InChIInChI=1S/C14H16BrN3O2/c1-8-4-10(14(19)20)6-11(5-8)16-7-12-13(15)9(2)17-18(12)3/h4-6,16H,7H2,1-3H3,(H,19,20)
InChIKeyJJGLQOBJFMFEBU-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.11
Rot. Bonds4

About 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid

3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid (PubChem CID 166267725) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid
PubChem CID166267725
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid
SMILESCc1cc(NCc2c(Br)c(C)nn2C)cc(C(=O)O)c1
InChIInChI=1S/C14H16BrN3O2/c1-8-4-10(14(19)20)6-11(5-8)16-7-12-13(15)9(2)17-18(12)3/h4-6,16H,7H2,1-3H3,(H,19,20)
InChIKeyJJGLQOBJFMFEBU-UHFFFAOYSA-N
XLogP3.11
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid?
The IUPAC name of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid (CID 166267725) is 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid.
What is the SMILES notation for 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid?
The canonical SMILES for 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid is Cc1cc(NCc2c(Br)c(C)nn2C)cc(C(=O)O)c1.
What is the InChIKey of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid?
The InChIKey is JJGLQOBJFMFEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-8-4-10(14(19)20)6-11(5-8)16-7-12-13(15)9(2)17-18(12)3/h4-6,16H,7H2,1-3H3,(H,19,20).
What are the key properties of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid?
3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid has a molecular weight of 338.21 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-5-methylbenzoic acid is sourced from PubChem (CID 166267725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).