1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid

C24H27F3N4O5 — CID 138563152

IUPAC1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CC3CN(Cc4ccc(C5(O)CCOCC5)cc4C(F)(F)F)CC3C2)n1
InChIInChI=1S/C24H27F3N4O5/c25-24(26,27)19-9-18(23(35)4-7-36-8-5-23)2-1-15(19)10-29-11-16-13-30(14-17(16)12-29)22(34)31-6-3-20(28-31)21(32)33/h1-3,6,9,16-17,35H,4-5,7-8,10-14H2,(H,32,33)
InChIKeyBOISSKDPMOGDRH-UHFFFAOYSA-N
MW508.50 g/mol
LogP2.63
Rot. Bonds4

About 1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid

1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 138563152) has the molecular formula C24H27F3N4O5 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
PubChem CID138563152
Molecular FormulaC24H27F3N4O5
Molecular Weight508.50 g/mol
Exact Mass508.19
IUPAC Name1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CC3CN(Cc4ccc(C5(O)CCOCC5)cc4C(F)(F)F)CC3C2)n1
InChIInChI=1S/C24H27F3N4O5/c25-24(26,27)19-9-18(23(35)4-7-36-8-5-23)2-1-15(19)10-29-11-16-13-30(14-17(16)12-29)22(34)31-6-3-20(28-31)21(32)33/h1-3,6,9,16-17,35H,4-5,7-8,10-14H2,(H,32,33)
InChIKeyBOISSKDPMOGDRH-UHFFFAOYSA-N
XLogP2.63
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid (CID 138563152) is 1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(=O)N2CC3CN(Cc4ccc(C5(O)CCOCC5)cc4C(F)(F)F)CC3C2)n1.
What is the InChIKey of 1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is BOISSKDPMOGDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O5/c25-24(26,27)19-9-18(23(35)4-7-36-8-5-23)2-1-15(19)10-29-11-16-13-30(14-17(16)12-29)22(34)31-6-3-20(28-31)21(32)33/h1-3,6,9,16-17,35H,4-5,7-8,10-14H2,(H,32,33).
What are the key properties of 1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid?
1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 508.50 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(4-hydroxyoxan-4-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 138563152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).