1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

C18H23N5O2 — CID 133140613

IUPAC1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@@H](Cn2cccn2)C[C@H]2CN(C(=O)c3ccc[nH]3)CC[C@H]21
InChIInChI=1S/C18H23N5O2/c1-13(24)23-15(12-22-8-3-7-20-22)10-14-11-21(9-5-17(14)23)18(25)16-4-2-6-19-16/h2-4,6-8,14-15,17,19H,5,9-12H2,1H3/t14-,15+,17+/m0/s1
InChIKeyMVROLNSUNNXGBU-ZMSDIMECSA-N
MW341.41 g/mol
LogP1.36
Rot. Bonds3

About 1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 133140613) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID133140613
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@@H](Cn2cccn2)C[C@H]2CN(C(=O)c3ccc[nH]3)CC[C@H]21
InChIInChI=1S/C18H23N5O2/c1-13(24)23-15(12-22-8-3-7-20-22)10-14-11-21(9-5-17(14)23)18(25)16-4-2-6-19-16/h2-4,6-8,14-15,17,19H,5,9-12H2,1H3/t14-,15+,17+/m0/s1
InChIKeyMVROLNSUNNXGBU-ZMSDIMECSA-N
XLogP1.36
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97386880
1-[(2S,3aR,7aS)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 131683615
1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 134689079
[(2R,3aS,7aR)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 133136414
[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 97460075
1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97386877
6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one
CID 131683549
(2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide
CID 134689959
[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693040
(4-amino-3-ethylpiperidin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 81457630
(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56905993
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906688

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 133140613) is 1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1[C@@H](Cn2cccn2)C[C@H]2CN(C(=O)c3ccc[nH]3)CC[C@H]21.
What is the InChIKey of 1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is MVROLNSUNNXGBU-ZMSDIMECSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-13(24)23-15(12-22-8-3-7-20-22)10-14-11-21(9-5-17(14)23)18(25)16-4-2-6-19-16/h2-4,6-8,14-15,17,19H,5,9-12H2,1H3/t14-,15+,17+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 341.41 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 133140613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).