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

C16H21N3O3 — CID 54113925

IUPACbutyl 2-[3-amino-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetate
SMILESCCCCOC(=O)Cc1c(N)n[nH]c1-c1ccc(OC)cc1
InChIInChI=1S/C16H21N3O3/c1-3-4-9-22-14(20)10-13-15(18-19-16(13)17)11-5-7-12(21-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H3,17,18,19)
InChIKeyNIZXOHIRAADLNE-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.55
Rot. Bonds7

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

butyl 2-[3-amino-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetate (PubChem CID 54113925) 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)-1H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-amino-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetate
PubChem CID54113925
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namebutyl 2-[3-amino-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetate
SMILESCCCCOC(=O)Cc1c(N)n[nH]c1-c1ccc(OC)cc1
InChIInChI=1S/C16H21N3O3/c1-3-4-9-22-14(20)10-13-15(18-19-16(13)17)11-5-7-12(21-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H3,17,18,19)
InChIKeyNIZXOHIRAADLNE-UHFFFAOYSA-N
XLogP2.55
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-[4-(4-methoxyphenyl)phenyl]acetate
CID 121329524
butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91699297
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate
CID 25140764
3-amino-N-methyl-5-(4-propoxyphenyl)-1H-pyrazole-4-carboxamide
CID 144571706
3-amino-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 82082689
octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712140
hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712216
3-amino-4-(4-propoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 82485027
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-amino-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetate?
The IUPAC name of butyl 2-[3-amino-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetate (CID 54113925) is butyl 2-[3-amino-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetate.
What is the SMILES notation for butyl 2-[3-amino-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetate?
The canonical SMILES for butyl 2-[3-amino-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetate is CCCCOC(=O)Cc1c(N)n[nH]c1-c1ccc(OC)cc1.
What is the InChIKey of butyl 2-[3-amino-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetate?
The InChIKey is NIZXOHIRAADLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-3-4-9-22-14(20)10-13-15(18-19-16(13)17)11-5-7-12(21-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H3,17,18,19).
What are the key properties of butyl 2-[3-amino-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetate?
butyl 2-[3-amino-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetate has a molecular weight of 303.36 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-amino-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetate is sourced from PubChem (CID 54113925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).