1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone

C17H16ClN3O2 — CID 58409638

IUPAC1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone
SMILESCc1noc(C)c1Cn1cc(CC(=O)c2cccc(Cl)c2)cn1
InChIInChI=1S/C17H16ClN3O2/c1-11-16(12(2)23-20-11)10-21-9-13(8-19-21)6-17(22)14-4-3-5-15(18)7-14/h3-5,7-9H,6,10H2,1-2H3
InChIKeyKXJRRLLUQMXNBO-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.62
Rot. Bonds5

About 1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone

1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone (PubChem CID 58409638) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone
PubChem CID58409638
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone
SMILESCc1noc(C)c1Cn1cc(CC(=O)c2cccc(Cl)c2)cn1
InChIInChI=1S/C17H16ClN3O2/c1-11-16(12(2)23-20-11)10-21-9-13(8-19-21)6-17(22)14-4-3-5-15(18)7-14/h3-5,7-9H,6,10H2,1-2H3
InChIKeyKXJRRLLUQMXNBO-UHFFFAOYSA-N
XLogP3.62
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone
CID 58409647
[1-(3-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55909709
1-benzyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpyrazole-4-carboxamide
CID 75461031
1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea
CID 57422492
(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 122240811
4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid
CID 53374773
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 90548552
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-methylbenzamide
CID 58409595
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-hydroxybenzamide
CID 155567505
3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole
CID 71981003
1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 107944320
N-[(3-chlorophenyl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-ethylbenzamide
CID 55593852

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone (CID 58409638) is 1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone is Cc1noc(C)c1Cn1cc(CC(=O)c2cccc(Cl)c2)cn1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone?
The InChIKey is KXJRRLLUQMXNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-11-16(12(2)23-20-11)10-21-9-13(8-19-21)6-17(22)14-4-3-5-15(18)7-14/h3-5,7-9H,6,10H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone?
1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone has a molecular weight of 329.79 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 58409638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).