1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one

C8H11ClN2O — CID 3806122

IUPAC1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one
SMILESCC(=O)Cn1nc(C)c(Cl)c1C
InChIInChI=1S/C8H11ClN2O/c1-5(12)4-11-7(3)8(9)6(2)10-11/h4H2,1-3H3
InChIKeyGPRISQWWWQHPQJ-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.74
Rot. Bonds2

About 1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one

1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one (PubChem CID 3806122) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one
PubChem CID3806122
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one
SMILESCC(=O)Cn1nc(C)c(Cl)c1C
InChIInChI=1S/C8H11ClN2O/c1-5(12)4-11-7(3)8(9)6(2)10-11/h4H2,1-3H3
InChIKeyGPRISQWWWQHPQJ-UHFFFAOYSA-N
XLogP1.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one?
The IUPAC name of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one (CID 3806122) is 1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one?
The canonical SMILES for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one is CC(=O)Cn1nc(C)c(Cl)c1C.
What is the InChIKey of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one?
The InChIKey is GPRISQWWWQHPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-5(12)4-11-7(3)8(9)6(2)10-11/h4H2,1-3H3.
What are the key properties of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one?
1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one has a molecular weight of 186.64 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one is sourced from PubChem (CID 3806122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).