ethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate

C14H15FN4O3 — CID 68637919

IUPACethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)Nc2cccc(F)c2)cc1N
InChIInChI=1S/C14H15FN4O3/c1-2-22-14(21)13-11(16)7-19(18-13)8-12(20)17-10-5-3-4-9(15)6-10/h3-7H,2,8,16H2,1H3,(H,17,20)
InChIKeyCWFNRGXTYYEALX-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.42
Rot. Bonds5

About ethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate

ethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate (PubChem CID 68637919) has the molecular formula C14H15FN4O3 and a molecular weight of 306.30 g/mol. Its IUPAC name is ethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate
PubChem CID68637919
Molecular FormulaC14H15FN4O3
Molecular Weight306.30 g/mol
Exact Mass306.11
IUPAC Nameethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)Nc2cccc(F)c2)cc1N
InChIInChI=1S/C14H15FN4O3/c1-2-22-14(21)13-11(16)7-19(18-13)8-12(20)17-10-5-3-4-9(15)6-10/h3-7H,2,8,16H2,1H3,(H,17,20)
InChIKeyCWFNRGXTYYEALX-UHFFFAOYSA-N
XLogP1.42
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate (CID 68637919) is ethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(CC(=O)Nc2cccc(F)c2)cc1N.
What is the InChIKey of ethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate?
The InChIKey is CWFNRGXTYYEALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O3/c1-2-22-14(21)13-11(16)7-19(18-13)8-12(20)17-10-5-3-4-9(15)6-10/h3-7H,2,8,16H2,1H3,(H,17,20).
What are the key properties of ethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate?
ethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate has a molecular weight of 306.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 68637919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).