3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

C16H21ClN4O2 — CID 95605754

IUPAC3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cnn(C[C@@H]2CCCN2C(=O)CCc2c(C)noc2Cl)c1
InChIInChI=1S/C16H21ClN4O2/c1-11-8-18-20(9-11)10-13-4-3-7-21(13)15(22)6-5-14-12(2)19-23-16(14)17/h8-9,13H,3-7,10H2,1-2H3/t13-/m0/s1
InChIKeyYXYUCHKPQNQRRU-ZDUSSCGKSA-N
MW336.82 g/mol
LogP2.77
Rot. Bonds5

About 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95605754) 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-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID95605754
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cnn(C[C@@H]2CCCN2C(=O)CCc2c(C)noc2Cl)c1
InChIInChI=1S/C16H21ClN4O2/c1-11-8-18-20(9-11)10-13-4-3-7-21(13)15(22)6-5-14-12(2)19-23-16(14)17/h8-9,13H,3-7,10H2,1-2H3/t13-/m0/s1
InChIKeyYXYUCHKPQNQRRU-ZDUSSCGKSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95349751
2-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95735614
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95352842
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 95605673
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95316152
4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
CID 95605795
2-[(2R)-1-acetylpiperidin-2-yl]-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95351455
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 129370169
2-cyclopentyloxy-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95603267
3-(3-fluoro-4-methoxyphenyl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 95352844
3-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 95352845
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-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 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) is 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one is Cc1cnn(C[C@@H]2CCCN2C(=O)CCc2c(C)noc2Cl)c1.
What is the InChIKey of 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is YXYUCHKPQNQRRU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-11-8-18-20(9-11)10-13-4-3-7-21(13)15(22)6-5-14-12(2)19-23-16(14)17/h8-9,13H,3-7,10H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 336.82 g/mol, XLogP of 2.77, 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-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95605754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).