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

C22H20BrN5O4 — CID 58440909

IUPAC3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid
SMILESCNC(=O)Nc1cc2n(n1)CCN2c1cc(Br)cc(C(=O)Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C22H20BrN5O4/c1-24-22(32)25-19-12-20-27(5-6-28(20)26-19)17-10-15(9-16(23)11-17)18(29)8-13-3-2-4-14(7-13)21(30)31/h2-4,7,9-12H,5-6,8H2,1H3,(H,30,31)(H2,24,25,26,32)
InChIKeyZWBFZZIMOVNXGW-UHFFFAOYSA-N
MW498.34 g/mol
LogP3.67
Rot. Bonds6

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

3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid (PubChem CID 58440909) has the molecular formula C22H20BrN5O4 and a molecular weight of 498.34 g/mol. Its IUPAC name is 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid
PubChem CID58440909
Molecular FormulaC22H20BrN5O4
Molecular Weight498.34 g/mol
Exact Mass497.07
IUPAC Name3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid
SMILESCNC(=O)Nc1cc2n(n1)CCN2c1cc(Br)cc(C(=O)Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C22H20BrN5O4/c1-24-22(32)25-19-12-20-27(5-6-28(20)26-19)17-10-15(9-16(23)11-17)18(29)8-13-3-2-4-14(7-13)21(30)31/h2-4,7,9-12H,5-6,8H2,1H3,(H,30,31)(H2,24,25,26,32)
InChIKeyZWBFZZIMOVNXGW-UHFFFAOYSA-N
XLogP3.67
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid (CID 58440909) is 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid is CNC(=O)Nc1cc2n(n1)CCN2c1cc(Br)cc(C(=O)Cc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid?
The InChIKey is ZWBFZZIMOVNXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O4/c1-24-22(32)25-19-12-20-27(5-6-28(20)26-19)17-10-15(9-16(23)11-17)18(29)8-13-3-2-4-14(7-13)21(30)31/h2-4,7,9-12H,5-6,8H2,1H3,(H,30,31)(H2,24,25,26,32).
What are the key properties of 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid?
3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid has a molecular weight of 498.34 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 58440909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).