2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid

C14H15N3O4 — CID 139594371

IUPAC2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1N(Cn1cccn1)C(=O)CO
InChIInChI=1S/C14H15N3O4/c1-10-4-2-5-11(14(20)21)13(10)17(12(19)8-18)9-16-7-3-6-15-16/h2-7,18H,8-9H2,1H3,(H,20,21)
InChIKeyBMIIFMYCYJUZHJ-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.87
Rot. Bonds5

About 2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid

2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid (PubChem CID 139594371) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid
PubChem CID139594371
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1N(Cn1cccn1)C(=O)CO
InChIInChI=1S/C14H15N3O4/c1-10-4-2-5-11(14(20)21)13(10)17(12(19)8-18)9-16-7-3-6-15-16/h2-7,18H,8-9H2,1H3,(H,20,21)
InChIKeyBMIIFMYCYJUZHJ-UHFFFAOYSA-N
XLogP0.87
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid (CID 139594371) is 2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1N(Cn1cccn1)C(=O)CO.
What is the InChIKey of 2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid?
The InChIKey is BMIIFMYCYJUZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-10-4-2-5-11(14(20)21)13(10)17(12(19)8-18)9-16-7-3-6-15-16/h2-7,18H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid?
2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid has a molecular weight of 289.29 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 139594371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).