butyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate

C16H21N3O3 — CID 67917834

IUPACbutyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nc(N)cc1-c1ccc(OC)cc1
InChIInChI=1S/C16H21N3O3/c1-3-4-9-22-16(20)11-19-14(10-15(17)18-19)12-5-7-13(21-2)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3,(H2,17,18)
InChIKeyDGUUBWIPHGPYLJ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.48
Rot. Bonds7

About butyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate

butyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate (PubChem CID 67917834) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is butyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate
PubChem CID67917834
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namebutyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nc(N)cc1-c1ccc(OC)cc1
InChIInChI=1S/C16H21N3O3/c1-3-4-9-22-16(20)11-19-14(10-15(17)18-19)12-5-7-13(21-2)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3,(H2,17,18)
InChIKeyDGUUBWIPHGPYLJ-UHFFFAOYSA-N
XLogP2.48
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate?
The IUPAC name of butyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate (CID 67917834) is butyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate.
What is the SMILES notation for butyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate?
The canonical SMILES for butyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate is CCCCOC(=O)Cn1nc(N)cc1-c1ccc(OC)cc1.
What is the InChIKey of butyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate?
The InChIKey is DGUUBWIPHGPYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-3-4-9-22-16(20)11-19-14(10-15(17)18-19)12-5-7-13(21-2)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3,(H2,17,18).
What are the key properties of butyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate?
butyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate has a molecular weight of 303.36 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-amino-5-(4-methoxyphenyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 67917834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).