N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide

C21H25N5O3 — CID 110137891

IUPACN-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@@]12CN(C(C)=O)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1ccn[nH]1)C2
InChIInChI=1S/C21H25N5O3/c1-14(27)23-21-12-25(15(2)28)11-9-17(21)19(16-6-4-3-5-7-16)26(13-21)20(29)18-8-10-22-24-18/h3-8,10,17,19H,9,11-13H2,1-2H3,(H,22,24)(H,23,27)/t17-,19-,21-/m1/s1
InChIKeyIWHFUSULDVNZOU-YFVAEKQCSA-N
MW395.46 g/mol
LogP1.35
Rot. Bonds3

About N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide

N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide (PubChem CID 110137891) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
PubChem CID110137891
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@@]12CN(C(C)=O)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1ccn[nH]1)C2
InChIInChI=1S/C21H25N5O3/c1-14(27)23-21-12-25(15(2)28)11-9-17(21)19(16-6-4-3-5-7-16)26(13-21)20(29)18-8-10-22-24-18/h3-8,10,17,19H,9,11-13H2,1-2H3,(H,22,24)(H,23,27)/t17-,19-,21-/m1/s1
InChIKeyIWHFUSULDVNZOU-YFVAEKQCSA-N
XLogP1.35
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The IUPAC name of N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide (CID 110137891) is N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide.
What is the SMILES notation for N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The canonical SMILES for N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide is CC(=O)N[C@@]12CN(C(C)=O)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1ccn[nH]1)C2.
What is the InChIKey of N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The InChIKey is IWHFUSULDVNZOU-YFVAEKQCSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14(27)23-21-12-25(15(2)28)11-9-17(21)19(16-6-4-3-5-7-16)26(13-21)20(29)18-8-10-22-24-18/h3-8,10,17,19H,9,11-13H2,1-2H3,(H,22,24)(H,23,27)/t17-,19-,21-/m1/s1.
What are the key properties of N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide has a molecular weight of 395.46 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide is sourced from PubChem (CID 110137891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).