ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate

C15H18FN3O2 — CID 162427005

IUPACethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(F)c1-c1cnn(C(C)C)c1
InChIInChI=1S/C15H18FN3O2/c1-4-21-15(20)12-5-11(17)6-13(16)14(12)10-7-18-19(8-10)9(2)3/h5-9H,4,17H2,1-3H3
InChIKeyBIMPTHOEEIFHHE-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.03
Rot. Bonds4

About ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate

ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate (PubChem CID 162427005) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate
PubChem CID162427005
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Nameethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(F)c1-c1cnn(C(C)C)c1
InChIInChI=1S/C15H18FN3O2/c1-4-21-15(20)12-5-11(17)6-13(16)14(12)10-7-18-19(8-10)9(2)3/h5-9H,4,17H2,1-3H3
InChIKeyBIMPTHOEEIFHHE-UHFFFAOYSA-N
XLogP3.03
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate
CID 150448868
ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate
CID 167343175
ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate
CID 150137502
ethyl 2-amino-5-(1-propan-2-ylpyrazol-4-yl)oxybenzoate
CID 116802601
ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate
CID 115545957
ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate
CID 162426978
ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate
CID 135150931
ethyl 5-amino-3-fluoropyridine-2-carboxylate
CID 119005075
ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 45089372
ethyl 4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate
CID 123709155
ethyl 1-(1-propan-2-ylpyrazol-4-yl)imidazole-4-carboxylate
CID 114203723
ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate
CID 83814581

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate?
The IUPAC name of ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate (CID 162427005) is ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate.
What is the SMILES notation for ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate?
The canonical SMILES for ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate is CCOC(=O)c1cc(N)cc(F)c1-c1cnn(C(C)C)c1.
What is the InChIKey of ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate?
The InChIKey is BIMPTHOEEIFHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-4-21-15(20)12-5-11(17)6-13(16)14(12)10-7-18-19(8-10)9(2)3/h5-9H,4,17H2,1-3H3.
What are the key properties of ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate?
ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate has a molecular weight of 291.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate is sourced from PubChem (CID 162427005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).