methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate

C14H17N3O2 — CID 63338020

IUPACmethyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate
SMILESCOC(=O)CCCn1cc(-c2cccc(N)c2)cn1
InChIInChI=1S/C14H17N3O2/c1-19-14(18)6-3-7-17-10-12(9-16-17)11-4-2-5-13(15)8-11/h2,4-5,8-10H,3,6-7,15H2,1H3
InChIKeyAGNSGESWNRVLQK-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.09
Rot. Bonds5

About methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate

methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate (PubChem CID 63338020) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate
PubChem CID63338020
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate
SMILESCOC(=O)CCCn1cc(-c2cccc(N)c2)cn1
InChIInChI=1S/C14H17N3O2/c1-19-14(18)6-3-7-17-10-12(9-16-17)11-4-2-5-13(15)8-11/h2,4-5,8-10H,3,6-7,15H2,1H3
InChIKeyAGNSGESWNRVLQK-UHFFFAOYSA-N
XLogP2.09
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate 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 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate?
The IUPAC name of methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate (CID 63338020) is methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate is COC(=O)CCCn1cc(-c2cccc(N)c2)cn1.
What is the InChIKey of methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate?
The InChIKey is AGNSGESWNRVLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-19-14(18)6-3-7-17-10-12(9-16-17)11-4-2-5-13(15)8-11/h2,4-5,8-10H,3,6-7,15H2,1H3.
What are the key properties of methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate?
methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate has a molecular weight of 259.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate is sourced from PubChem (CID 63338020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).