[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate

C13H12FN3O3 — CID 46860460

IUPAC[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cccc(F)c2)n[nH]1
InChIInChI=1S/C13H12FN3O3/c1-8-5-11(17-16-8)15-12(18)7-20-13(19)9-3-2-4-10(14)6-9/h2-6H,7H2,1H3,(H2,15,16,17,18)
InChIKeyXDHHVURZELDCRC-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.65
Rot. Bonds4

About [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate

[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 46860460) has the molecular formula C13H12FN3O3 and a molecular weight of 277.25 g/mol. Its IUPAC name is [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID46860460
Molecular FormulaC13H12FN3O3
Molecular Weight277.25 g/mol
Exact Mass277.09
IUPAC Name[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cccc(F)c2)n[nH]1
InChIInChI=1S/C13H12FN3O3/c1-8-5-11(17-16-8)15-12(18)7-20-13(19)9-3-2-4-10(14)6-9/h2-6H,7H2,1H3,(H2,15,16,17,18)
InChIKeyXDHHVURZELDCRC-UHFFFAOYSA-N
XLogP1.65
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate (CID 46860460) is [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate is Cc1cc(NC(=O)COC(=O)c2cccc(F)c2)n[nH]1.
What is the InChIKey of [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is XDHHVURZELDCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-8-5-11(17-16-8)15-12(18)7-20-13(19)9-3-2-4-10(14)6-9/h2-6H,7H2,1H3,(H2,15,16,17,18).
What are the key properties of [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate?
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 277.25 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 46860460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).