3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

C18H21N3O3 — CID 136545704

IUPAC3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1cnn(C2CCCN(C(=O)c3coc4c3C(=O)CCC4)C2)c1
InChIInChI=1S/C18H21N3O3/c1-12-8-19-21(9-12)13-4-3-7-20(10-13)18(23)14-11-24-16-6-2-5-15(22)17(14)16/h8-9,11,13H,2-7,10H2,1H3
InChIKeyYZEPBZCSHXSDAR-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.78
Rot. Bonds2

About 3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 136545704) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID136545704
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1cnn(C2CCCN(C(=O)c3coc4c3C(=O)CCC4)C2)c1
InChIInChI=1S/C18H21N3O3/c1-12-8-19-21(9-12)13-4-3-7-20(10-13)18(23)14-11-24-16-6-2-5-15(22)17(14)16/h8-9,11,13H,2-7,10H2,1H3
InChIKeyYZEPBZCSHXSDAR-UHFFFAOYSA-N
XLogP2.78
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one with MolForge

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Related Compounds

(5-bromofuran-3-yl)-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95280559
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 95382852
(5-cyclopropyl-1-methylpyrazol-4-yl)-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95281794
(2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119947144
2-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 119881436
[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 95282732
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95383194
5-[(3R)-3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95286731
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 95297967
[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 95382851
(2-methyl-1,3-oxazol-4-yl)-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone
CID 126947235
5-[(3R)-3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]thiophene-2-carboxamide
CID 95287275

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 136545704) is 3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is Cc1cnn(C2CCCN(C(=O)c3coc4c3C(=O)CCC4)C2)c1.
What is the InChIKey of 3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is YZEPBZCSHXSDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-8-19-21(9-12)13-4-3-7-20(10-13)18(23)14-11-24-16-6-2-5-15(22)17(14)16/h8-9,11,13H,2-7,10H2,1H3.
What are the key properties of 3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 327.38 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 136545704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).