[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

C17H28N4O3 — CID 72898423

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C17H28N4O3/c1-13(2)21-11-14(7-18-21)17(23)20-9-15(16(10-20)12-22)8-19-3-5-24-6-4-19/h7,11,13,15-16,22H,3-6,8-10,12H2,1-2H3/t15-,16-/m1/s1
InChIKeyQRAVHPNURQMVRP-HZPDHXFCSA-N
MW336.44 g/mol
LogP0.48
Rot. Bonds5

About [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (PubChem CID 72898423) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
PubChem CID72898423
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C17H28N4O3/c1-13(2)21-11-14(7-18-21)17(23)20-9-15(16(10-20)12-22)8-19-3-5-24-6-4-19/h7,11,13,15-16,22H,3-6,8-10,12H2,1-2H3/t15-,16-/m1/s1
InChIKeyQRAVHPNURQMVRP-HZPDHXFCSA-N
XLogP0.48
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-cyclobutyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](1-ethyl-1H-pyrazol-4-yl)methanone
CID 91922269
N,1-diethyl-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide trifluoroacetate
CID 28392279
{(3R*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol
CID 72861792
1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone
CID 91922264
4-[4,4-Difluoro-2-(methoxymethyl)pyrrolidin-1-YL]-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine
CID 124051021
[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 110108484
[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110108507
4-[4,4-Difluoro-2-(methoxymethyl)pyrrolidin-1-YL]-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine
CID 124051028
[4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 124051136
[4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 124051147
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 128988399
[3-Fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone
CID 137855828

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (CID 72898423) is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is CC(C)n1cc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)cn1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The InChIKey is QRAVHPNURQMVRP-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-13(2)21-11-14(7-18-21)17(23)20-9-15(16(10-20)12-22)8-19-3-5-24-6-4-19/h7,11,13,15-16,22H,3-6,8-10,12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone has a molecular weight of 336.44 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 72898423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).