ethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate

C15H16FN3O3 — CID 3139656

IUPACethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C15H16FN3O3/c1-2-22-15(21)8-7-14(20)17-13-9-12(18-19-13)10-3-5-11(16)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,17,18,19,20)
InChIKeyDPPNBOILVXPGLM-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.50
Rot. Bonds6

About ethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate

ethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate (PubChem CID 3139656) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is ethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate
PubChem CID3139656
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Nameethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C15H16FN3O3/c1-2-22-15(21)8-7-14(20)17-13-9-12(18-19-13)10-3-5-11(16)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,17,18,19,20)
InChIKeyDPPNBOILVXPGLM-UHFFFAOYSA-N
XLogP2.50
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate (CID 3139656) is ethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cc(-c2ccc(F)cc2)[nH]n1.
What is the InChIKey of ethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate?
The InChIKey is DPPNBOILVXPGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-2-22-15(21)8-7-14(20)17-13-9-12(18-19-13)10-3-5-11(16)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,17,18,19,20).
What are the key properties of ethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate?
ethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate has a molecular weight of 305.31 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 3139656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).