1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone

C14H15ClN2O — CID 82541185

IUPAC1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(Cl)c(-c2c(C)nn(C)c2C)c1
InChIInChI=1S/C14H15ClN2O/c1-8-14(9(2)17(4)16-8)12-7-11(10(3)18)5-6-13(12)15/h5-7H,1-4H3
InChIKeyPFDGYLWPYCWIIB-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.56
Rot. Bonds2

About 1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone

1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone (PubChem CID 82541185) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone
PubChem CID82541185
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(Cl)c(-c2c(C)nn(C)c2C)c1
InChIInChI=1S/C14H15ClN2O/c1-8-14(9(2)17(4)16-8)12-7-11(10(3)18)5-6-13(12)15/h5-7H,1-4H3
InChIKeyPFDGYLWPYCWIIB-UHFFFAOYSA-N
XLogP3.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone?
The IUPAC name of 1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone (CID 82541185) is 1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone is CC(=O)c1ccc(Cl)c(-c2c(C)nn(C)c2C)c1.
What is the InChIKey of 1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone?
The InChIKey is PFDGYLWPYCWIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-8-14(9(2)17(4)16-8)12-7-11(10(3)18)5-6-13(12)15/h5-7H,1-4H3.
What are the key properties of 1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone?
1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone has a molecular weight of 262.74 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 82541185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).