[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone

C18H20N4O2 — CID 120581501

IUPAC[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone
SMILESCn1cc([C@@H]2CN(C(=O)c3cc4ccccn4c3)C[C@H]2CO)cn1
InChIInChI=1S/C18H20N4O2/c1-20-8-14(7-19-20)17-11-22(10-15(17)12-23)18(24)13-6-16-4-2-3-5-21(16)9-13/h2-9,15,17,23H,10-12H2,1H3/t15-,17-/m0/s1
InChIKeyRGSPGYSNDKHMSF-RDJZCZTQSA-N
MW324.38 g/mol
LogP1.52
Rot. Bonds3

About [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone

[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone (PubChem CID 120581501) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone.

Molecular Properties

Compound Name[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone
PubChem CID120581501
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone
SMILESCn1cc([C@@H]2CN(C(=O)c3cc4ccccn4c3)C[C@H]2CO)cn1
InChIInChI=1S/C18H20N4O2/c1-20-8-14(7-19-20)17-11-22(10-15(17)12-23)18(24)13-6-16-4-2-3-5-21(16)9-13/h2-9,15,17,23H,10-12H2,1H3/t15-,17-/m0/s1
InChIKeyRGSPGYSNDKHMSF-RDJZCZTQSA-N
XLogP1.52
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone?
The IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone (CID 120581501) is [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone.
What is the SMILES notation for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone?
The canonical SMILES for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone is Cn1cc([C@@H]2CN(C(=O)c3cc4ccccn4c3)C[C@H]2CO)cn1.
What is the InChIKey of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone?
The InChIKey is RGSPGYSNDKHMSF-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-20-8-14(7-19-20)17-11-22(10-15(17)12-23)18(24)13-6-16-4-2-3-5-21(16)9-13/h2-9,15,17,23H,10-12H2,1H3/t15-,17-/m0/s1.
What are the key properties of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone?
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone has a molecular weight of 324.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone is sourced from PubChem (CID 120581501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).