ethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate

C13H14FN3O2 — CID 53421540

IUPACethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(CF)c2)c1N
InChIInChI=1S/C13H14FN3O2/c1-2-19-13(18)11-8-16-17(12(11)15)10-5-3-4-9(6-10)7-14/h3-6,8H,2,7,15H2,1H3
InChIKeyBCENAVHNYSEFOR-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.10
Rot. Bonds4

About ethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 53421540) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is ethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate
PubChem CID53421540
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Nameethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(CF)c2)c1N
InChIInChI=1S/C13H14FN3O2/c1-2-19-13(18)11-8-16-17(12(11)15)10-5-3-4-9(6-10)7-14/h3-6,8H,2,7,15H2,1H3
InChIKeyBCENAVHNYSEFOR-UHFFFAOYSA-N
XLogP2.10
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate (CID 53421540) is ethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(CF)c2)c1N.
What is the InChIKey of ethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is BCENAVHNYSEFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-2-19-13(18)11-8-16-17(12(11)15)10-5-3-4-9(6-10)7-14/h3-6,8H,2,7,15H2,1H3.
What are the key properties of ethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 263.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[3-(fluoromethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 53421540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).