1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid

C21H33N5O4 — CID 171710566

IUPAC1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid
SMILESCN(C)C[C@@]12CN(C(=O)CC3CCCC3)C[C@@H]1CN(C(=O)c1cn[nH]c1)C2.O=CO
InChIInChI=1S/C20H31N5O2.CH2O2/c1-23(2)12-20-13-24(18(26)7-15-5-3-4-6-15)10-17(20)11-25(14-20)19(27)16-8-21-22-9-16;2-1-3/h8-9,15,17H,3-7,10-14H2,1-2H3,(H,21,22);1H,(H,2,3)/t17-,20+;/m1./s1
InChIKeyGMOPEWCMVKPWAS-XLCHORMMSA-N
MW419.53 g/mol
LogP1.15
Rot. Bonds5

About 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid

1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid (PubChem CID 171710566) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid.

Molecular Properties

Compound Name1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid
PubChem CID171710566
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC Name1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid
SMILESCN(C)C[C@@]12CN(C(=O)CC3CCCC3)C[C@@H]1CN(C(=O)c1cn[nH]c1)C2.O=CO
InChIInChI=1S/C20H31N5O2.CH2O2/c1-23(2)12-20-13-24(18(26)7-15-5-3-4-6-15)10-17(20)11-25(14-20)19(27)16-8-21-22-9-16;2-1-3/h8-9,15,17H,3-7,10-14H2,1-2H3,(H,21,22);1H,(H,2,3)/t17-,20+;/m1./s1
InChIKeyGMOPEWCMVKPWAS-XLCHORMMSA-N
XLogP1.15
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid?
The IUPAC name of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid (CID 171710566) is 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid.
What is the SMILES notation for 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid?
The canonical SMILES for 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid is CN(C)C[C@@]12CN(C(=O)CC3CCCC3)C[C@@H]1CN(C(=O)c1cn[nH]c1)C2.O=CO.
What is the InChIKey of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid?
The InChIKey is GMOPEWCMVKPWAS-XLCHORMMSA-N. The full InChI is InChI=1S/C20H31N5O2.CH2O2/c1-23(2)12-20-13-24(18(26)7-15-5-3-4-6-15)10-17(20)11-25(14-20)19(27)16-8-21-22-9-16;2-1-3/h8-9,15,17H,3-7,10-14H2,1-2H3,(H,21,22);1H,(H,2,3)/t17-,20+;/m1./s1.
What are the key properties of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid?
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid has a molecular weight of 419.53 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid is sourced from PubChem (CID 171710566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).