[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone

C18H23N3O2 — CID 100634778

IUPAC[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CC[C@@H](O)[C@H](C)C3)[nH]n2)cc1C
InChIInChI=1S/C18H23N3O2/c1-11-4-5-14(8-12(11)2)15-9-16(20-19-15)18(23)21-7-6-17(22)13(3)10-21/h4-5,8-9,13,17,22H,6-7,10H2,1-3H3,(H,19,20)/t13-,17-/m1/s1
InChIKeyGTAWUDCPMVDXQQ-CXAGYDPISA-N
MW313.40 g/mol
LogP2.54
Rot. Bonds2

About [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone

[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone (PubChem CID 100634778) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone
PubChem CID100634778
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CC[C@@H](O)[C@H](C)C3)[nH]n2)cc1C
InChIInChI=1S/C18H23N3O2/c1-11-4-5-14(8-12(11)2)15-9-16(20-19-15)18(23)21-7-6-17(22)13(3)10-21/h4-5,8-9,13,17,22H,6-7,10H2,1-3H3,(H,19,20)/t13-,17-/m1/s1
InChIKeyGTAWUDCPMVDXQQ-CXAGYDPISA-N
XLogP2.54
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

(4-cyclopentylpiperazin-1-yl)-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
CID 20918366
(4-benzylpiperidin-1-yl)-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
CID 20918352
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 20906544
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-(3-phenoxypiperidin-1-yl)methanone
CID 154850398
1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
CID 20910973
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119635571
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
1-[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354559
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 20906534
[(3R)-3-aminopyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 119409300
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 119483328
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone (CID 100634778) is [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CC[C@@H](O)[C@H](C)C3)[nH]n2)cc1C.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone?
The InChIKey is GTAWUDCPMVDXQQ-CXAGYDPISA-N. The full InChI is InChI=1S/C18H23N3O2/c1-11-4-5-14(8-12(11)2)15-9-16(20-19-15)18(23)21-7-6-17(22)13(3)10-21/h4-5,8-9,13,17,22H,6-7,10H2,1-3H3,(H,19,20)/t13-,17-/m1/s1.
What are the key properties of [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone?
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone has a molecular weight of 313.40 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 100634778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).