1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

C8H12N2O — CID 23319737

IUPAC1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
SMILESCCC(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C8H12N2O/c1-4-7(11)8-5(2)9-10-6(8)3/h4H2,1-3H3,(H,9,10)
InChIKeyPHYOGGZZDVVPBS-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.62
Rot. Bonds2

About 1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (PubChem CID 23319737) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
PubChem CID23319737
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
SMILESCCC(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C8H12N2O/c1-4-7(11)8-5(2)9-10-6(8)3/h4H2,1-3H3,(H,9,10)
InChIKeyPHYOGGZZDVVPBS-UHFFFAOYSA-N
XLogP1.62
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3,5-Dimethyl-1H-pyrazol-4-yl)acetone
CID 16762491
1-[5-methyl-3-(pentafluoroethyl)-1H-pyrazol-4-yl]ethanone
CID 919069
1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione
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5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
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5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 121213180
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CID 123803814

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (CID 23319737) is 1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is CCC(=O)c1c(C)n[nH]c1C.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The InChIKey is PHYOGGZZDVVPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-4-7(11)8-5(2)9-10-6(8)3/h4H2,1-3H3,(H,9,10).
What are the key properties of 1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one has a molecular weight of 152.20 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 23319737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).