ethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate

C17H21FN4O3 — CID 17183458

IUPACethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1c(C)nn(Cc2ccccc2F)c1C
InChIInChI=1S/C17H21FN4O3/c1-4-25-15(23)9-19-17(24)20-16-11(2)21-22(12(16)3)10-13-7-5-6-8-14(13)18/h5-8H,4,9-10H2,1-3H3,(H2,19,20,24)
InChIKeyXLNUIERJMJZSDR-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.37
Rot. Bonds6

About ethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate

ethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate (PubChem CID 17183458) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate
PubChem CID17183458
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Nameethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1c(C)nn(Cc2ccccc2F)c1C
InChIInChI=1S/C17H21FN4O3/c1-4-25-15(23)9-19-17(24)20-16-11(2)21-22(12(16)3)10-13-7-5-6-8-14(13)18/h5-8H,4,9-10H2,1-3H3,(H2,19,20,24)
InChIKeyXLNUIERJMJZSDR-UHFFFAOYSA-N
XLogP2.37
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate (CID 17183458) is ethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1c(C)nn(Cc2ccccc2F)c1C.
What is the InChIKey of ethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate?
The InChIKey is XLNUIERJMJZSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-4-25-15(23)9-19-17(24)20-16-11(2)21-22(12(16)3)10-13-7-5-6-8-14(13)18/h5-8H,4,9-10H2,1-3H3,(H2,19,20,24).
What are the key properties of ethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate?
ethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate has a molecular weight of 348.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]acetate is sourced from PubChem (CID 17183458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).