1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone

C19H25N3O3 — CID 97004347

IUPAC1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone
SMILESCc1cc([C@@H]2CCCN(C(=O)COCCOc3ccccc3)C2)n[nH]1
InChIInChI=1S/C19H25N3O3/c1-15-12-18(21-20-15)16-6-5-9-22(13-16)19(23)14-24-10-11-25-17-7-3-2-4-8-17/h2-4,7-8,12,16H,5-6,9-11,13-14H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyPYKDKUNEHBEHCR-MRXNPFEDSA-N
MW343.43 g/mol
LogP2.52
Rot. Bonds7

About 1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone

1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone (PubChem CID 97004347) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone
PubChem CID97004347
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone
SMILESCc1cc([C@@H]2CCCN(C(=O)COCCOc3ccccc3)C2)n[nH]1
InChIInChI=1S/C19H25N3O3/c1-15-12-18(21-20-15)16-6-5-9-22(13-16)19(23)14-24-10-11-25-17-7-3-2-4-8-17/h2-4,7-8,12,16H,5-6,9-11,13-14H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyPYKDKUNEHBEHCR-MRXNPFEDSA-N
XLogP2.52
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(methyl)amino]-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 97069110
2-(2-methoxyphenyl)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 96514522
1-[3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 96514400
1-[3-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 71926835
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 71905949
2-(2,3-dihydro-1H-inden-5-yl)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 96514421
2-(4-hydroxyphenyl)sulfanyl-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 124848351
1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 96514407
2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 71926734
1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
CID 71871656
1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
CID 97069115
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride
CID 119483479

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone?
The IUPAC name of 1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone (CID 97004347) is 1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone.
What is the SMILES notation for 1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone?
The canonical SMILES for 1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone is Cc1cc([C@@H]2CCCN(C(=O)COCCOc3ccccc3)C2)n[nH]1.
What is the InChIKey of 1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone?
The InChIKey is PYKDKUNEHBEHCR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-15-12-18(21-20-15)16-6-5-9-22(13-16)19(23)14-24-10-11-25-17-7-3-2-4-8-17/h2-4,7-8,12,16H,5-6,9-11,13-14H2,1H3,(H,20,21)/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone?
1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone has a molecular weight of 343.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone is sourced from PubChem (CID 97004347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).