3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H26N4O5 — CID 3871317

IUPAC3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCC1(C(=O)O)NC(c2c(C)n(C)n(-c3ccccc3)c2=O)C2C(=O)NC(=O)C21
InChIInChI=1S/C22H26N4O5/c1-4-5-11-22(21(30)31)16-15(18(27)23-19(16)28)17(24-22)14-12(2)25(3)26(20(14)29)13-9-7-6-8-10-13/h6-10,15-17,24H,4-5,11H2,1-3H3,(H,30,31)(H,23,27,28)
InChIKeyCNHAFTQSBXQKTA-UHFFFAOYSA-N
MW426.47 g/mol
LogP1.03
Rot. Bonds6

About 3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3871317) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3871317
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCC1(C(=O)O)NC(c2c(C)n(C)n(-c3ccccc3)c2=O)C2C(=O)NC(=O)C21
InChIInChI=1S/C22H26N4O5/c1-4-5-11-22(21(30)31)16-15(18(27)23-19(16)28)17(24-22)14-12(2)25(3)26(20(14)29)13-9-7-6-8-10-13/h6-10,15-17,24H,4-5,11H2,1-3H3,(H,30,31)(H,23,27,28)
InChIKeyCNHAFTQSBXQKTA-UHFFFAOYSA-N
XLogP1.03
TPSA122.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871428
5-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3455518
3-benzyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3698422
3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3764045
3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3839635
pentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 3856402
3,5-dibutyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3866670
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)dodecanamide
CID 4117225
methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217523
3-(1H-indol-3-ylmethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3821930
butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium
CID 2059295
1,5-dimethyl-2-phenyl-4-(9H-xanthen-9-yl)pyrazol-3-one
CID 545080

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3871317) is 3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCC1(C(=O)O)NC(c2c(C)n(C)n(-c3ccccc3)c2=O)C2C(=O)NC(=O)C21.
What is the InChIKey of 3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is CNHAFTQSBXQKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-4-5-11-22(21(30)31)16-15(18(27)23-19(16)28)17(24-22)14-12(2)25(3)26(20(14)29)13-9-7-6-8-10-13/h6-10,15-17,24H,4-5,11H2,1-3H3,(H,30,31)(H,23,27,28).
What are the key properties of 3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3871317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).