1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

C17H27N5O3 — CID 110108555

IUPAC1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCC(=O)N1CCN([C@@H]2CN(C(=O)CCn3nccc3C)C[C@H]2O)CC1
InChIInChI=1S/C17H27N5O3/c1-13-3-5-18-22(13)6-4-17(25)21-11-15(16(24)12-21)20-9-7-19(8-10-20)14(2)23/h3,5,15-16,24H,4,6-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyGSPVMUCHACHJIC-HZPDHXFCSA-N
MW349.44 g/mol
LogP-0.68
Rot. Bonds4

About 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 110108555) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
PubChem CID110108555
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCC(=O)N1CCN([C@@H]2CN(C(=O)CCn3nccc3C)C[C@H]2O)CC1
InChIInChI=1S/C17H27N5O3/c1-13-3-5-18-22(13)6-4-17(25)21-11-15(16(24)12-21)20-9-7-19(8-10-20)14(2)23/h3,5,15-16,24H,4,6-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyGSPVMUCHACHJIC-HZPDHXFCSA-N
XLogP-0.68
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-1-acetyl-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124996817
1-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 118773140
1-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 124963523
N,1-dimethyl-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 110098413
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 118794987
1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 91783232
3-(5-methylpyrazol-1-yl)-1-[(2S)-2-pyridin-4-ylmorpholin-4-yl]propan-1-one
CID 125026147
3-(5-methylpyrazol-1-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 110259223
1-[4-[(3R,4R)-4-hydroxy-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 110108567
4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one
CID 110108127
1-[3-(3,4-dimethylanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 24819255
3-(5-methylpyrazol-1-yl)-1-[(3R)-3-pyrazin-2-ylpiperidin-1-yl]propan-1-one
CID 92562739

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (CID 110108555) is 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is CC(=O)N1CCN([C@@H]2CN(C(=O)CCn3nccc3C)C[C@H]2O)CC1.
What is the InChIKey of 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The InChIKey is GSPVMUCHACHJIC-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-13-3-5-18-22(13)6-4-17(25)21-11-15(16(24)12-21)20-9-7-19(8-10-20)14(2)23/h3,5,15-16,24H,4,6-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 349.44 g/mol, XLogP of -0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 110108555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).