ethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate

C12H12FN3O2 — CID 13303390

IUPACethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccc(F)cc2)c1N
InChIInChI=1S/C12H12FN3O2/c1-2-18-12(17)11-9(14)10(15-16-11)7-3-5-8(13)6-4-7/h3-6H,2,14H2,1H3,(H,15,16)
InChIKeyXVTMGDFILVXTSY-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.97
Rot. Bonds3

About ethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate

ethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 13303390) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is ethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID13303390
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Nameethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccc(F)cc2)c1N
InChIInChI=1S/C12H12FN3O2/c1-2-18-12(17)11-9(14)10(15-16-11)7-3-5-8(13)6-4-7/h3-6H,2,14H2,1H3,(H,15,16)
InChIKeyXVTMGDFILVXTSY-UHFFFAOYSA-N
XLogP1.97
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate (CID 13303390) is ethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(-c2ccc(F)cc2)c1N.
What is the InChIKey of ethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is XVTMGDFILVXTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-2-18-12(17)11-9(14)10(15-16-11)7-3-5-8(13)6-4-7/h3-6H,2,14H2,1H3,(H,15,16).
What are the key properties of ethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
ethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 249.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 13303390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).