1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone

C19H26N4O2 — CID 120965630

IUPAC1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)N2C[C@@H](CO)[C@H](c3cnn(C(C)C)c3)C2)cn1
InChIInChI=1S/C19H26N4O2/c1-13(2)23-10-16(8-21-23)18-11-22(9-17(18)12-24)19(25)6-15-5-4-14(3)20-7-15/h4-5,7-8,10,13,17-18,24H,6,9,11-12H2,1-3H3/t17-,18-/m0/s1
InChIKeyJUDVZOQSZINRJI-ROUUACIJSA-N
MW342.44 g/mol
LogP1.94
Rot. Bonds5

About 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone

1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone (PubChem CID 120965630) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
PubChem CID120965630
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)N2C[C@@H](CO)[C@H](c3cnn(C(C)C)c3)C2)cn1
InChIInChI=1S/C19H26N4O2/c1-13(2)23-10-16(8-21-23)18-11-22(9-17(18)12-24)19(25)6-15-5-4-14(3)20-7-15/h4-5,7-8,10,13,17-18,24H,6,9,11-12H2,1-3H3/t17-,18-/m0/s1
InChIKeyJUDVZOQSZINRJI-ROUUACIJSA-N
XLogP1.94
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone (CID 120965630) is 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone is Cc1ccc(CC(=O)N2C[C@@H](CO)[C@H](c3cnn(C(C)C)c3)C2)cn1.
What is the InChIKey of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The InChIKey is JUDVZOQSZINRJI-ROUUACIJSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-13(2)23-10-16(8-21-23)18-11-22(9-17(18)12-24)19(25)6-15-5-4-14(3)20-7-15/h4-5,7-8,10,13,17-18,24H,6,9,11-12H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone has a molecular weight of 342.44 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 120965630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).