[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone

C18H24N4O3 — CID 97470722

IUPAC[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
SMILESCOCCO[C@H]1CCN(C(=O)c2cccnc2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C18H24N4O3/c1-21-13-14(11-20-21)10-16-17(25-9-8-24-2)5-7-22(16)18(23)15-4-3-6-19-12-15/h3-4,6,11-13,16-17H,5,7-10H2,1-2H3/t16-,17-/m0/s1
InChIKeyVEVWKSBKPGDZAG-IRXDYDNUSA-N
MW344.42 g/mol
LogP1.30
Rot. Bonds7

About [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone

[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 97470722) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
PubChem CID97470722
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
SMILESCOCCO[C@H]1CCN(C(=O)c2cccnc2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C18H24N4O3/c1-21-13-14(11-20-21)10-16-17(25-9-8-24-2)5-7-22(16)18(23)15-4-3-6-19-12-15/h3-4,6,11-13,16-17H,5,7-10H2,1-2H3/t16-,17-/m0/s1
InChIKeyVEVWKSBKPGDZAG-IRXDYDNUSA-N
XLogP1.30
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone (CID 97470722) is [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone is COCCO[C@H]1CCN(C(=O)c2cccnc2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is VEVWKSBKPGDZAG-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-21-13-14(11-20-21)10-16-17(25-9-8-24-2)5-7-22(16)18(23)15-4-3-6-19-12-15/h3-4,6,11-13,16-17H,5,7-10H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 344.42 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 97470722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).