3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one

C16H21ClN4O2 — CID 95349751

IUPAC3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCc1noc(Cl)c1CCC(=O)N1CCCC[C@@H]1Cn1cccn1
InChIInChI=1S/C16H21ClN4O2/c1-12-14(16(17)23-19-12)6-7-15(22)21-10-3-2-5-13(21)11-20-9-4-8-18-20/h4,8-9,13H,2-3,5-7,10-11H2,1H3/t13-/m1/s1
InChIKeyAGNIVQUXLNRJEF-CYBMUJFWSA-N
MW336.82 g/mol
LogP2.85
Rot. Bonds5

About 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one

3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 95349751) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID95349751
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCc1noc(Cl)c1CCC(=O)N1CCCC[C@@H]1Cn1cccn1
InChIInChI=1S/C16H21ClN4O2/c1-12-14(16(17)23-19-12)6-7-15(22)21-10-3-2-5-13(21)11-20-9-4-8-18-20/h4,8-9,13H,2-3,5-7,10-11H2,1H3/t13-/m1/s1
InChIKeyAGNIVQUXLNRJEF-CYBMUJFWSA-N
XLogP2.85
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95735614
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 95605754
1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95352488
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95341364
2,4-dimethyl-5-[3-oxo-3-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propyl]-1H-pyrimidin-6-one
CID 136885611
1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95603619
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 95347041
(5-methyl-1,2-oxazol-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602579
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43421365
1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 95346968
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 95585723

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 95349751) is 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one is Cc1noc(Cl)c1CCC(=O)N1CCCC[C@@H]1Cn1cccn1.
What is the InChIKey of 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is AGNIVQUXLNRJEF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-12-14(16(17)23-19-12)6-7-15(22)21-10-3-2-5-13(21)11-20-9-4-8-18-20/h4,8-9,13H,2-3,5-7,10-11H2,1H3/t13-/m1/s1.
What are the key properties of 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 336.82 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95349751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).