methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate

C14H15N3O2 — CID 162426999

IUPACmethyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate
SMILESCOC(=O)c1cc(N)ccc1-c1cnn(C2CC2)c1
InChIInChI=1S/C14H15N3O2/c1-19-14(18)13-6-10(15)2-5-12(13)9-7-16-17(8-9)11-3-4-11/h2,5-8,11H,3-4,15H2,1H3
InChIKeyILHYNRBTJGJUCX-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.25
Rot. Bonds3

About methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate

methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate (PubChem CID 162426999) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate
PubChem CID162426999
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namemethyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate
SMILESCOC(=O)c1cc(N)ccc1-c1cnn(C2CC2)c1
InChIInChI=1S/C14H15N3O2/c1-19-14(18)13-6-10(15)2-5-12(13)9-7-16-17(8-9)11-3-4-11/h2,5-8,11H,3-4,15H2,1H3
InChIKeyILHYNRBTJGJUCX-UHFFFAOYSA-N
XLogP2.25
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate?
The IUPAC name of methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate (CID 162426999) is methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate?
The canonical SMILES for methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate is COC(=O)c1cc(N)ccc1-c1cnn(C2CC2)c1.
What is the InChIKey of methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate?
The InChIKey is ILHYNRBTJGJUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-19-14(18)13-6-10(15)2-5-12(13)9-7-16-17(8-9)11-3-4-11/h2,5-8,11H,3-4,15H2,1H3.
What are the key properties of methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate?
methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate has a molecular weight of 257.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate is sourced from PubChem (CID 162426999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).