ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate

C13H12FN3O3 — CID 110472492

IUPACethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2cccc(F)c2)c1N
InChIInChI=1S/C13H12FN3O3/c1-2-20-13(19)10-7-16-17(11(10)15)12(18)8-4-3-5-9(14)6-8/h3-7H,2,15H2,1H3
InChIKeySMHRWDBLIWZLLG-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.47
Rot. Bonds3

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

ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate (PubChem CID 110472492) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate
PubChem CID110472492
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Nameethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2cccc(F)c2)c1N
InChIInChI=1S/C13H12FN3O3/c1-2-20-13(19)10-7-16-17(11(10)15)12(18)8-4-3-5-9(14)6-8/h3-7H,2,15H2,1H3
InChIKeySMHRWDBLIWZLLG-UHFFFAOYSA-N
XLogP1.47
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate
CID 110472549
ethyl 5-amino-1-(3,5-difluorophenyl)pyrazole-4-carboxylate
CID 83808189
ethyl 5-amino-1-[2-(3-methoxyphenyl)acetyl]pyrazole-4-carboxylate
CID 2815824
ethyl 2-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113080739
ethyl 5-[(3-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 164510725
(3-fluorophenyl) 5-amino-1-ethylpyrazole-4-carboxylate
CID 117213840
ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 71224238
ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate
CID 110472588
ethyl 5-amino-1-[4-(1,2,3,4-tetrahydrocarbazol-9-yl)benzoyl]pyrazole-4-carboxylate
CID 132533903
ethyl 5-amino-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate
CID 121305827
ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113079816
ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate (CID 110472492) is ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(=O)c2cccc(F)c2)c1N.
What is the InChIKey of ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate?
The InChIKey is SMHRWDBLIWZLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-2-20-13(19)10-7-16-17(11(10)15)12(18)8-4-3-5-9(14)6-8/h3-7H,2,15H2,1H3.
What are the key properties of ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate has a molecular weight of 277.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 110472492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).