(2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C22H24FN5O4 — CID 123707375

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCn1nc(-c2cccc(F)c2)cc1CN1CC2CN(C(=O)On3c(O)ccc3O)CC2C1
InChIInChI=1S/C22H24FN5O4/c1-25-18(8-19(24-25)14-3-2-4-17(23)7-14)13-26-9-15-11-27(12-16(15)10-26)22(31)32-28-20(29)5-6-21(28)30/h2-8,15-16,29-30H,9-13H2,1H3
InChIKeyGGHFOOYLQYGPHO-UHFFFAOYSA-N
MW441.46 g/mol
LogP2.05
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

(2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 123707375) has the molecular formula C22H24FN5O4 and a molecular weight of 441.46 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID123707375
Molecular FormulaC22H24FN5O4
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCn1nc(-c2cccc(F)c2)cc1CN1CC2CN(C(=O)On3c(O)ccc3O)CC2C1
InChIInChI=1S/C22H24FN5O4/c1-25-18(8-19(24-25)14-3-2-4-17(23)7-14)13-26-9-15-11-27(12-16(15)10-26)22(31)32-28-20(29)5-6-21(28)30/h2-8,15-16,29-30H,9-13H2,1H3
InChIKeyGGHFOOYLQYGPHO-UHFFFAOYSA-N
XLogP2.05
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 123707375) is (2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is Cn1nc(-c2cccc(F)c2)cc1CN1CC2CN(C(=O)On3c(O)ccc3O)CC2C1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is GGHFOOYLQYGPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4/c1-25-18(8-19(24-25)14-3-2-4-17(23)7-14)13-26-9-15-11-27(12-16(15)10-26)22(31)32-28-20(29)5-6-21(28)30/h2-8,15-16,29-30H,9-13H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 441.46 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 123707375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).