1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone

C19H29N5O3 — CID 50958213

IUPAC1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CNC[C@@]2(C(=O)N2CCC(Cn3cccn3)CC2)C1
InChIInChI=1S/C19H29N5O3/c1-27-12-17(25)23-11-16-9-20-13-19(16,14-23)18(26)22-7-3-15(4-8-22)10-24-6-2-5-21-24/h2,5-6,15-16,20H,3-4,7-14H2,1H3/t16-,19-/m1/s1
InChIKeyDKOKFESCQZLKST-VQIMIIECSA-N
MW375.47 g/mol
LogP-0.18
Rot. Bonds5

About 1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone

1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone (PubChem CID 50958213) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
PubChem CID50958213
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CNC[C@@]2(C(=O)N2CCC(Cn3cccn3)CC2)C1
InChIInChI=1S/C19H29N5O3/c1-27-12-17(25)23-11-16-9-20-13-19(16,14-23)18(26)22-7-3-15(4-8-22)10-24-6-2-5-21-24/h2,5-6,15-16,20H,3-4,7-14H2,1H3/t16-,19-/m1/s1
InChIKeyDKOKFESCQZLKST-VQIMIIECSA-N
XLogP-0.18
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 50963814
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906688
(3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50956233
cyclobutyl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90495103
(1-aminocyclopentyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119880907
(3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133130655
ethyl 4-oxo-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]butanoate
CID 52906692
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pentan-1-one
CID 90494857
[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 120941367
(1-methylsulfonylpiperidin-4-yl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 52906708
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906661
ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate
CID 90495334

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone (CID 50958213) is 1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone is COCC(=O)N1C[C@H]2CNC[C@@]2(C(=O)N2CCC(Cn3cccn3)CC2)C1.
What is the InChIKey of 1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The InChIKey is DKOKFESCQZLKST-VQIMIIECSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-27-12-17(25)23-11-16-9-20-13-19(16,14-23)18(26)22-7-3-15(4-8-22)10-24-6-2-5-21-24/h2,5-6,15-16,20H,3-4,7-14H2,1H3/t16-,19-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone has a molecular weight of 375.47 g/mol, XLogP of -0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone is sourced from PubChem (CID 50958213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).