1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one

C9H14N2O — CID 10749581

IUPAC1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one
SMILESCc1n[nH]c(C)c1C(=O)C(C)C
InChIInChI=1S/C9H14N2O/c1-5(2)9(12)8-6(3)10-11-7(8)4/h5H,1-4H3,(H,10,11)
InChIKeySNOAIAFVKYDABL-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.87
Rot. Bonds2

About 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one

1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one (PubChem CID 10749581) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one
PubChem CID10749581
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one
SMILESCc1n[nH]c(C)c1C(=O)C(C)C
InChIInChI=1S/C9H14N2O/c1-5(2)9(12)8-6(3)10-11-7(8)4/h5H,1-4H3,(H,10,11)
InChIKeySNOAIAFVKYDABL-UHFFFAOYSA-N
XLogP1.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one (CID 10749581) is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one is Cc1n[nH]c(C)c1C(=O)C(C)C.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one?
The InChIKey is SNOAIAFVKYDABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-5(2)9(12)8-6(3)10-11-7(8)4/h5H,1-4H3,(H,10,11).
What are the key properties of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one?
1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.87, 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)-2-methylpropan-1-one is sourced from PubChem (CID 10749581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).