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

C24H23ClN4O4 — CID 135384092

IUPAC1-[2-[[3-(4-chlorophenoxy)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(Cc4cccc(Oc5ccc(Cl)cc5)c4)CC3C2)n1
InChIInChI=1S/C24H23ClN4O4/c25-19-4-6-20(7-5-19)33-21-3-1-2-16(10-21)11-27-12-17-14-28(15-18(17)13-27)24(32)29-9-8-22(26-29)23(30)31/h1-10,17-18H,11-15H2,(H,30,31)
InChIKeyFNUFAXOEMKFZFS-UHFFFAOYSA-N
MW466.93 g/mol
LogP4.06
Rot. Bonds5

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

1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384092) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384092
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name1-[2-[[3-(4-chlorophenoxy)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(Cc4cccc(Oc5ccc(Cl)cc5)c4)CC3C2)n1
InChIInChI=1S/C24H23ClN4O4/c25-19-4-6-20(7-5-19)33-21-3-1-2-16(10-21)11-27-12-17-14-28(15-18(17)13-27)24(32)29-9-8-22(26-29)23(30)31/h1-10,17-18H,11-15H2,(H,30,31)
InChIKeyFNUFAXOEMKFZFS-UHFFFAOYSA-N
XLogP4.06
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[3-(4-chlorophenoxy)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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Related Compounds

1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896749
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135385076
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
CID 146636810
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 135384839
1-[1-[2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone
CID 158998407
1-[(2R)-4-[[3-(4-fluorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384372
(3aS,6aR)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139599409
1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 135388194
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034
N-[1-[2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide
CID 142483019
1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone
CID 159953629
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(4-chlorophenoxy)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-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid (CID 135384092) is 1-[2-[[3-(4-chlorophenoxy)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-[[3-(4-chlorophenoxy)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-[[3-(4-chlorophenoxy)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(Cc4cccc(Oc5ccc(Cl)cc5)c4)CC3C2)n1.
What is the InChIKey of 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is FNUFAXOEMKFZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c25-19-4-6-20(7-5-19)33-21-3-1-2-16(10-21)11-27-12-17-14-28(15-18(17)13-27)24(32)29-9-8-22(26-29)23(30)31/h1-10,17-18H,11-15H2,(H,30,31).
What are the key properties of 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid?
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 466.93 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).