1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid

C21H29N5O4 — CID 171708225

IUPAC1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid
SMILESCC(=O)O.COc1ccc([C@@H]2[C@H]3CNC[C@H]3CN2C(=O)Cn2nc(C)cc2N)cc1
InChIInChI=1S/C19H25N5O2.C2H4O2/c1-12-7-17(20)24(22-12)11-18(25)23-10-14-8-21-9-16(14)19(23)13-3-5-15(26-2)6-4-13;1-2(3)4/h3-7,14,16,19,21H,8-11,20H2,1-2H3;1H3,(H,3,4)/t14-,16-,19+;/m0./s1
InChIKeyPBDKPEYBUUKEDH-LLHWHPBOSA-N
MW415.49 g/mol
LogP1.29
Rot. Bonds4

About 1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid

1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid (PubChem CID 171708225) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid
PubChem CID171708225
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid
SMILESCC(=O)O.COc1ccc([C@@H]2[C@H]3CNC[C@H]3CN2C(=O)Cn2nc(C)cc2N)cc1
InChIInChI=1S/C19H25N5O2.C2H4O2/c1-12-7-17(20)24(22-12)11-18(25)23-10-14-8-21-9-16(14)19(23)13-3-5-15(26-2)6-4-13;1-2(3)4/h3-7,14,16,19,21H,8-11,20H2,1-2H3;1H3,(H,3,4)/t14-,16-,19+;/m0./s1
InChIKeyPBDKPEYBUUKEDH-LLHWHPBOSA-N
XLogP1.29
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid with MolForge

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Related Compounds

1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;hydrochloride
CID 171709560
1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid
CID 171708076
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 166617006
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone;hydrochloride
CID 171711394
2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 124983690
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propan-1-one;hydrochloride
CID 171712215
[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride
CID 171711942
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 171711097
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone;hydrochloride
CID 171709290
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone;hydrochloride
CID 171709714
[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-benzothiazol-6-yl)methanone;hydrochloride
CID 171712084
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride
CID 171711970

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid?
The IUPAC name of 1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid (CID 171708225) is 1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid.
What is the SMILES notation for 1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid?
The canonical SMILES for 1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid is CC(=O)O.COc1ccc([C@@H]2[C@H]3CNC[C@H]3CN2C(=O)Cn2nc(C)cc2N)cc1.
What is the InChIKey of 1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid?
The InChIKey is PBDKPEYBUUKEDH-LLHWHPBOSA-N. The full InChI is InChI=1S/C19H25N5O2.C2H4O2/c1-12-7-17(20)24(22-12)11-18(25)23-10-14-8-21-9-16(14)19(23)13-3-5-15(26-2)6-4-13;1-2(3)4/h3-7,14,16,19,21H,8-11,20H2,1-2H3;1H3,(H,3,4)/t14-,16-,19+;/m0./s1.
What are the key properties of 1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid?
1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid has a molecular weight of 415.49 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid is sourced from PubChem (CID 171708225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).