(1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone

C16H20N4O2 — CID 110203386

IUPAC(1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2C[C@@H](CO)[C@H](c3ccccn3)C2)cn1
InChIInChI=1S/C16H20N4O2/c1-2-20-9-12(7-18-20)16(22)19-8-13(11-21)14(10-19)15-5-3-4-6-17-15/h3-7,9,13-14,21H,2,8,10-11H2,1H3/t13-,14+/m0/s1
InChIKeyJWDJZQJJUNHYKJ-UONOGXRCSA-N
MW300.36 g/mol
LogP1.15
Rot. Bonds4

About (1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone

(1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone (PubChem CID 110203386) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
PubChem CID110203386
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2C[C@@H](CO)[C@H](c3ccccn3)C2)cn1
InChIInChI=1S/C16H20N4O2/c1-2-20-9-12(7-18-20)16(22)19-8-13(11-21)14(10-19)15-5-3-4-6-17-15/h3-7,9,13-14,21H,2,8,10-11H2,1H3/t13-,14+/m0/s1
InChIKeyJWDJZQJJUNHYKJ-UONOGXRCSA-N
XLogP1.15
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

FK-453
CID 6439091
(E)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one
CID 10452110
5-Methyl-2-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-YL]pyridine
CID 110257138
N-(cyclopentylmethyl)-N,1-dimethyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 71935564
(1-Methylpyrazol-4-yl)-[4-(2-methyl-4-pyridinyl)piperidin-1-yl]methanone
CID 95826898
2-Methyl-4-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-YL]pyridine
CID 110258082
3-{[Ethyl(pyridin-4-ylmethyl)amino]methyl}-1-(1-methylpyrazole-4-carbonyl)pyrrolidin-3-OL
CID 118740236
3-(3-Methylpyrazol-1-YL)-1-[3-(pyridin-3-ylmethyl)piperidin-1-YL]propan-1-one
CID 118740375
[3-(1-Methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-3-pyridinyl)methanone
CID 118744898
1-[(3S,4R)-3-(methoxymethyl)-4-(4-pyridyl)tetrahydro-1H-pyrrol-1-yl]-3-(1H-pyrazol-1-yl)-1-propanone
CID 110202679
4-[(3R,4S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine
CID 110202856
4-[4-(Methoxymethyl)-1-(3-methyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-YL]pyridine
CID 124050350

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone (CID 110203386) is (1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone is CCn1cc(C(=O)N2C[C@@H](CO)[C@H](c3ccccn3)C2)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is JWDJZQJJUNHYKJ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-20-9-12(7-18-20)16(22)19-8-13(11-21)14(10-19)15-5-3-4-6-17-15/h3-7,9,13-14,21H,2,8,10-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
(1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 300.36 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 110203386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).