1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one

C9H12N2O2 — CID 91691739

IUPAC1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one
SMILESCC(=O)Cn1nc(C(C)=O)cc1C
InChIInChI=1S/C9H12N2O2/c1-6-4-9(8(3)13)10-11(6)5-7(2)12/h4H,5H2,1-3H3
InChIKeySRFKNGFZJUZCEW-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.98
Rot. Bonds3

About 1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one

1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one (PubChem CID 91691739) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one
PubChem CID91691739
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one
SMILESCC(=O)Cn1nc(C(C)=O)cc1C
InChIInChI=1S/C9H12N2O2/c1-6-4-9(8(3)13)10-11(6)5-7(2)12/h4H,5H2,1-3H3
InChIKeySRFKNGFZJUZCEW-UHFFFAOYSA-N
XLogP0.98
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one?
The IUPAC name of 1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one (CID 91691739) is 1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one.
What is the SMILES notation for 1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one?
The canonical SMILES for 1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one is CC(=O)Cn1nc(C(C)=O)cc1C.
What is the InChIKey of 1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one?
The InChIKey is SRFKNGFZJUZCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6-4-9(8(3)13)10-11(6)5-7(2)12/h4H,5H2,1-3H3.
What are the key properties of 1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one?
1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one has a molecular weight of 180.21 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-5-methylpyrazol-1-yl)propan-2-one is sourced from PubChem (CID 91691739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).