[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone

C21H25N3O3 — CID 90505485

IUPAC[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone
SMILESC#CCOCC1CCCN(C(=O)c2cc(-c3ccccc3OC)nn2C)C1
InChIInChI=1S/C21H25N3O3/c1-4-12-27-15-16-8-7-11-24(14-16)21(25)19-13-18(22-23(19)2)17-9-5-6-10-20(17)26-3/h1,5-6,9-10,13,16H,7-8,11-12,14-15H2,2-3H3
InChIKeyHWQLLOKBBVBCEP-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.60
Rot. Bonds6

About [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone

[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone (PubChem CID 90505485) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone
PubChem CID90505485
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone
SMILESC#CCOCC1CCCN(C(=O)c2cc(-c3ccccc3OC)nn2C)C1
InChIInChI=1S/C21H25N3O3/c1-4-12-27-15-16-8-7-11-24(14-16)21(25)19-13-18(22-23(19)2)17-9-5-6-10-20(17)26-3/h1,5-6,9-10,13,16H,7-8,11-12,14-15H2,2-3H3
InChIKeyHWQLLOKBBVBCEP-UHFFFAOYSA-N
XLogP2.60
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121147108
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 122258955
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259907
ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 46105384
3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 90505304
2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
CID 90505418
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629471
2-[1-[3-(2-methoxyphenyl)-1-methylpyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252461
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 51586958
3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124688376
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162591
3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one
CID 90505291

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone (CID 90505485) is [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone is C#CCOCC1CCCN(C(=O)c2cc(-c3ccccc3OC)nn2C)C1.
What is the InChIKey of [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone?
The InChIKey is HWQLLOKBBVBCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-4-12-27-15-16-8-7-11-24(14-16)21(25)19-13-18(22-23(19)2)17-9-5-6-10-20(17)26-3/h1,5-6,9-10,13,16H,7-8,11-12,14-15H2,2-3H3.
What are the key properties of [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone?
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone has a molecular weight of 367.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 90505485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).