methyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate

C16H18F3N3O3 — CID 67976985

IUPACmethyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate
SMILESCCCCOn1nccc1-c1cc(C(=O)OC)c(N)cc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O3/c1-3-4-7-25-22-14(5-6-21-22)10-8-11(15(23)24-2)13(20)9-12(10)16(17,18)19/h5-6,8-9H,3-4,7,20H2,1-2H3
InChIKeyCLAZDZPTHDQZPM-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.17
Rot. Bonds6

About methyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate

methyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate (PubChem CID 67976985) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is methyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate
PubChem CID67976985
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Namemethyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate
SMILESCCCCOn1nccc1-c1cc(C(=O)OC)c(N)cc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O3/c1-3-4-7-25-22-14(5-6-21-22)10-8-11(15(23)24-2)13(20)9-12(10)16(17,18)19/h5-6,8-9H,3-4,7,20H2,1-2H3
InChIKeyCLAZDZPTHDQZPM-UHFFFAOYSA-N
XLogP3.17
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)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 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate (CID 67976985) is methyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate is CCCCOn1nccc1-c1cc(C(=O)OC)c(N)cc1C(F)(F)F.
What is the InChIKey of methyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate?
The InChIKey is CLAZDZPTHDQZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-3-4-7-25-22-14(5-6-21-22)10-8-11(15(23)24-2)13(20)9-12(10)16(17,18)19/h5-6,8-9H,3-4,7,20H2,1-2H3.
What are the key properties of methyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate?
methyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate has a molecular weight of 357.33 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 67976985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).