(1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

C17H28N4O2 — CID 72930437

IUPAC(1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESCCn1ccc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCC3)C2)n1
InChIInChI=1S/C17H28N4O2/c1-2-21-8-5-16(18-21)17(23)20-11-14(9-15(12-20)13-22)10-19-6-3-4-7-19/h5,8,14-15,22H,2-4,6-7,9-13H2,1H3/t14-,15-/m1/s1
InChIKeyUCMGRSRNJVNJCD-HUUCEWRRSA-N
MW320.44 g/mol
LogP1.07
Rot. Bonds5

About (1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

(1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 72930437) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID72930437
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESCCn1ccc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCC3)C2)n1
InChIInChI=1S/C17H28N4O2/c1-2-21-8-5-16(18-21)17(23)20-11-14(9-15(12-20)13-22)10-19-6-3-4-7-19/h5,8,14-15,22H,2-4,6-7,9-13H2,1H3/t14-,15-/m1/s1
InChIKeyUCMGRSRNJVNJCD-HUUCEWRRSA-N
XLogP1.07
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10214537, Example 154
CID 132220335
(4-Methylpiperidin-1-yl)-(1-propylpyrazol-3-yl)methanone
CID 39891793
[(2S,4S)-1-(1-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110875997
2-Ethyl-6-(1-methylpyrazole-3-carbonyl)-2,6-diazaspiro[4.5]decan-3-one
CID 118738748
{(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-3-pyrrolidinyl}methanol
CID 72904642
[4-[Methyl(oxan-4-yl)amino]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 91916169
[2-Cyclobutyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylpyrazol-3-yl)methanone
CID 124074610
(2-Ethylpyrazol-3-yl)-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 53150889
(1-Ethylpyrazol-3-yl)-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 53150890
"N-{2-[4-(2-methoxyethyl)piperidino]-2-oxoethyl}-N,1-dimethyl-1H-pyrazole-5-carboxamide"
CID 53151093
1-(1-Methyl-1H-pyrazole-5-carbonyl)-2-[2-(pyrrolidin-1-YL)ethyl]piperidine
CID 53193393
1-(1-Ethyl-1H-pyrazole-5-carbonyl)-2-[2-(pyrrolidin-1-YL)ethyl]piperidine
CID 53193395

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (CID 72930437) is (1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is CCn1ccc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCC3)C2)n1.
What is the InChIKey of (1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is UCMGRSRNJVNJCD-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-2-21-8-5-16(18-21)17(23)20-11-14(9-15(12-20)13-22)10-19-6-3-4-7-19/h5,8,14-15,22H,2-4,6-7,9-13H2,1H3/t14-,15-/m1/s1.
What are the key properties of (1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
(1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 320.44 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-3-yl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 72930437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).