(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone

C20H27N3O2 — CID 24792092

IUPAC(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)cn1
InChIInChI=1S/C20H27N3O2/c1-3-23-13-18(12-21-23)19(25)22-10-6-9-20(14-22,15-24)11-17-8-5-4-7-16(17)2/h4-5,7-8,12-13,24H,3,6,9-11,14-15H2,1-2H3
InChIKeyNXQGVTNYCIPHIV-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.67
Rot. Bonds5

About (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone

(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone (PubChem CID 24792092) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone
PubChem CID24792092
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)cn1
InChIInChI=1S/C20H27N3O2/c1-3-23-13-18(12-21-23)19(25)22-10-6-9-20(14-22,15-24)11-17-8-5-4-7-16(17)2/h4-5,7-8,12-13,24H,3,6,9-11,14-15H2,1-2H3
InChIKeyNXQGVTNYCIPHIV-UHFFFAOYSA-N
XLogP2.67
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

{3-benzyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanol
CID 16188140
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16189201
ethyl 3-benzyl-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylate
CID 24791155
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-fluorobenzyl)-3-piperidinecarboxylate
CID 45198201
1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2-(2-phenylethyl)piperidine
CID 70783329
1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone
CID 91922252
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 129480051
2-ethyl-9-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 72859563
[2-Benzyl-8-(1-methyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-4-YL]methanol
CID 91910420
1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(1H-pyrazol-1-yl)-1-propanone
CID 91910574
[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](1-ethyl-1H-pyrazol-4-yl)methanone
CID 91922251
{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 26397116

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone (CID 24792092) is (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone is CCn1cc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is NXQGVTNYCIPHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-23-13-18(12-21-23)19(25)22-10-6-9-20(14-22,15-24)11-17-8-5-4-7-16(17)2/h4-5,7-8,12-13,24H,3,6,9-11,14-15H2,1-2H3.
What are the key properties of (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone?
(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 341.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 24792092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).