(1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone

C17H22N4O2 — CID 110202782

IUPAC(1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESCCn1ncc(C(=O)N2C[C@@H](CO)[C@H](c3ccncc3)C2)c1C
InChIInChI=1S/C17H22N4O2/c1-3-21-12(2)15(8-19-21)17(23)20-9-14(11-22)16(10-20)13-4-6-18-7-5-13/h4-8,14,16,22H,3,9-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyQHRJCEFENXARNZ-HOCLYGCPSA-N
MW314.39 g/mol
LogP1.45
Rot. Bonds4

About (1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone

(1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 110202782) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
PubChem CID110202782
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESCCn1ncc(C(=O)N2C[C@@H](CO)[C@H](c3ccncc3)C2)c1C
InChIInChI=1S/C17H22N4O2/c1-3-21-12(2)15(8-19-21)17(23)20-9-14(11-22)16(10-20)13-4-6-18-7-5-13/h4-8,14,16,22H,3,9-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyQHRJCEFENXARNZ-HOCLYGCPSA-N
XLogP1.45
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone (CID 110202782) is (1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone is CCn1ncc(C(=O)N2C[C@@H](CO)[C@H](c3ccncc3)C2)c1C.
What is the InChIKey of (1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
The InChIKey is QHRJCEFENXARNZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-21-12(2)15(8-19-21)17(23)20-9-14(11-22)16(10-20)13-4-6-18-7-5-13/h4-8,14,16,22H,3,9-11H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of (1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
(1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone has a molecular weight of 314.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-methylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 110202782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).