2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid

C22H23N3O3 — CID 175094959

IUPAC2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
SMILESCOc1cccc(C(C)n2nc3c(c2-c2ccccc2C)CN(C(=O)O)C3)c1
InChIInChI=1S/C22H23N3O3/c1-14-7-4-5-10-18(14)21-19-12-24(22(26)27)13-20(19)23-25(21)15(2)16-8-6-9-17(11-16)28-3/h4-11,15H,12-13H2,1-3H3,(H,26,27)
InChIKeySFTOGEACFORGHV-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.47
Rot. Bonds4

About 2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid

2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid (PubChem CID 175094959) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
PubChem CID175094959
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
SMILESCOc1cccc(C(C)n2nc3c(c2-c2ccccc2C)CN(C(=O)O)C3)c1
InChIInChI=1S/C22H23N3O3/c1-14-7-4-5-10-18(14)21-19-12-24(22(26)27)13-20(19)23-25(21)15(2)16-8-6-9-17(11-16)28-3/h4-11,15H,12-13H2,1-3H3,(H,26,27)
InChIKeySFTOGEACFORGHV-UHFFFAOYSA-N
XLogP4.47
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-methoxyphenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylic acid
CID 167262385
tert-butyl 2-[1-(3-methoxyphenyl)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156635001
2-(3-methoxyphenyl)-3-phenylbutanoic acid
CID 82140167
3-fluoro-2-(3-methoxyphenyl)butanoic acid
CID 105465777
(1S)-1-(3-methoxyphenyl)-4-methyl-1-phenylpentan-3-one
CID 24826621
2-[(4-methoxyphenyl)methyl]-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 156634982
2-(3-methoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 71423704
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119877620
(2R)-2-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119877596
N-[1-(3-methoxyphenyl)ethyl]-2-phenylbenzamide
CID 154835213
(3R)-3-(3-methoxyphenyl)-1-pyrrolidin-1-yl-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propan-1-one
CID 93018951

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
The IUPAC name of 2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid (CID 175094959) is 2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid is COc1cccc(C(C)n2nc3c(c2-c2ccccc2C)CN(C(=O)O)C3)c1.
What is the InChIKey of 2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
The InChIKey is SFTOGEACFORGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14-7-4-5-10-18(14)21-19-12-24(22(26)27)13-20(19)23-25(21)15(2)16-8-6-9-17(11-16)28-3/h4-11,15H,12-13H2,1-3H3,(H,26,27).
What are the key properties of 2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxyphenyl)ethyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid is sourced from PubChem (CID 175094959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).