1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C18H28N4O3 — CID 50985465

IUPAC1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H28N4O3/c1-13-15(14(2)20(3)19-13)6-7-17(23)21-8-10-22(11-9-21)18(24)16-5-4-12-25-16/h16H,4-12H2,1-3H3
InChIKeyHKVQTVZUPJEUQV-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.82
Rot. Bonds4

About 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 50985465) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID50985465
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H28N4O3/c1-13-15(14(2)20(3)19-13)6-7-17(23)21-8-10-22(11-9-21)18(24)16-5-4-12-25-16/h16H,4-12H2,1-3H3
InChIKeyHKVQTVZUPJEUQV-UHFFFAOYSA-N
XLogP0.82
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-{3-[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]-3-oxopropyl}-1,3,5-trimethyl-1H-pyrazole
CID 70712324
7-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
CID 72863989
7-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
CID 72890068
7-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
CID 72935780
1-[4-(2-methoxyethyl)piperidino]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-propanone
CID 53150916
1-(4-Acetylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 34840010
N-(oxolan-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 47136397
2-Methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 71850686
1-(3-Ethyl-4-morpholin-4-ylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 71927852
(2S)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-N-methyloxane-2-carboxamide
CID 97868279
N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 71972474
N-[(3R)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 97051810

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 50985465) is 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is HKVQTVZUPJEUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13-15(14(2)20(3)19-13)6-7-17(23)21-8-10-22(11-9-21)18(24)16-5-4-12-25-16/h16H,4-12H2,1-3H3.
What are the key properties of 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 348.45 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 50985465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).