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

C19H16F3N3O3 — CID 59164449

IUPACmethyl 2-amino-5-(2-phenylmethoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccnn2OCc2ccccc2)c(C(F)(F)F)cc1N
InChIInChI=1S/C19H16F3N3O3/c1-27-18(26)14-9-13(15(10-16(14)23)19(20,21)22)17-7-8-24-25(17)28-11-12-5-3-2-4-6-12/h2-10H,11,23H2,1H3
InChIKeyRQUOTWZMUNFJHR-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.57
Rot. Bonds5

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

methyl 2-amino-5-(2-phenylmethoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate (PubChem CID 59164449) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is methyl 2-amino-5-(2-phenylmethoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2-phenylmethoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate
PubChem CID59164449
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Namemethyl 2-amino-5-(2-phenylmethoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccnn2OCc2ccccc2)c(C(F)(F)F)cc1N
InChIInChI=1S/C19H16F3N3O3/c1-27-18(26)14-9-13(15(10-16(14)23)19(20,21)22)17-7-8-24-25(17)28-11-12-5-3-2-4-6-12/h2-10H,11,23H2,1H3
InChIKeyRQUOTWZMUNFJHR-UHFFFAOYSA-N
XLogP3.57
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2-phenylmethoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-amino-5-(2-phenylmethoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate (CID 59164449) is methyl 2-amino-5-(2-phenylmethoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(2-phenylmethoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-amino-5-(2-phenylmethoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate is COC(=O)c1cc(-c2ccnn2OCc2ccccc2)c(C(F)(F)F)cc1N.
What is the InChIKey of methyl 2-amino-5-(2-phenylmethoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate?
The InChIKey is RQUOTWZMUNFJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-27-18(26)14-9-13(15(10-16(14)23)19(20,21)22)17-7-8-24-25(17)28-11-12-5-3-2-4-6-12/h2-10H,11,23H2,1H3.
What are the key properties of methyl 2-amino-5-(2-phenylmethoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate?
methyl 2-amino-5-(2-phenylmethoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate has a molecular weight of 391.35 g/mol, XLogP of 3.57, 5 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-phenylmethoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 59164449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).