(1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone

C21H23N3O2 — CID 56714390

IUPAC(1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)cn1
InChIInChI=1S/C21H23N3O2/c1-2-24-13-18(12-22-24)21(26)23-10-9-19(20(25)14-23)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-13,19-20,25H,2,9-10,14H2,1H3/t19-,20+/m0/s1
InChIKeyWCMGHRRSYCCESP-VQTJNVASSA-N
MW349.43 g/mol
LogP3.05
Rot. Bonds3

About (1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone

(1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone (PubChem CID 56714390) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
PubChem CID56714390
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)cn1
InChIInChI=1S/C21H23N3O2/c1-2-24-13-18(12-22-24)21(26)23-10-9-19(20(25)14-23)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-13,19-20,25H,2,9-10,14H2,1H3/t19-,20+/m0/s1
InChIKeyWCMGHRRSYCCESP-VQTJNVASSA-N
XLogP3.05
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethyl-4-pyridinyl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
CID 56723097
[1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-naphthalen-2-ylmethanone
CID 24790219
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]propan-1-one
CID 56715170
(2-amino-4-pyridinyl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
CID 56720609
3-hydroxy-4-naphthalen-2-ylpiperidine-1-carboxylic acid
CID 22127361
[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 133121327
[(3S)-3-aminopyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 119934311
(3-amino-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
CID 50974295
[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 124953187
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride
CID 119636568
1-(1-ethylpyrazol-4-yl)-2-naphthalen-2-ylethanone
CID 105083330
1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 133124285

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone (CID 56714390) is (1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone is CCn1cc(C(=O)N2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone?
The InChIKey is WCMGHRRSYCCESP-VQTJNVASSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-2-24-13-18(12-22-24)21(26)23-10-9-19(20(25)14-23)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-13,19-20,25H,2,9-10,14H2,1H3/t19-,20+/m0/s1.
What are the key properties of (1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone?
(1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone has a molecular weight of 349.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 56714390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).