2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid

C14H14FN5O3 — CID 58440758

IUPAC2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid
SMILESCNC(=O)Nc1cc2n(n1)CCN2c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C14H14FN5O3/c1-16-14(23)17-11-7-12-19(4-5-20(12)18-11)8-2-3-10(15)9(6-8)13(21)22/h2-3,6-7H,4-5H2,1H3,(H,21,22)(H2,16,17,18,23)
InChIKeyHZAFTROJVLOFRU-UHFFFAOYSA-N
MW319.30 g/mol
LogP1.62
Rot. Bonds3

About 2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid

2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid (PubChem CID 58440758) has the molecular formula C14H14FN5O3 and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid
PubChem CID58440758
Molecular FormulaC14H14FN5O3
Molecular Weight319.30 g/mol
Exact Mass319.11
IUPAC Name2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid
SMILESCNC(=O)Nc1cc2n(n1)CCN2c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C14H14FN5O3/c1-16-14(23)17-11-7-12-19(4-5-20(12)18-11)8-2-3-10(15)9(6-8)13(21)22/h2-3,6-7H,4-5H2,1H3,(H,21,22)(H2,16,17,18,23)
InChIKeyHZAFTROJVLOFRU-UHFFFAOYSA-N
XLogP1.62
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid (CID 58440758) is 2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid is CNC(=O)Nc1cc2n(n1)CCN2c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid?
The InChIKey is HZAFTROJVLOFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O3/c1-16-14(23)17-11-7-12-19(4-5-20(12)18-11)8-2-3-10(15)9(6-8)13(21)22/h2-3,6-7H,4-5H2,1H3,(H,21,22)(H2,16,17,18,23).
What are the key properties of 2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid?
2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid has a molecular weight of 319.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 58440758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).