4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one

C9H16N2O2 — CID 117123414

IUPAC4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(C(C)C)c(=O)c1CCO
InChIInChI=1S/C9H16N2O2/c1-6(2)11-9(13)8(4-5-12)7(3)10-11/h6,10,12H,4-5H2,1-3H3
InChIKeyFIZKJHCZFHUPCS-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.60
Rot. Bonds3

About 4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one

4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one (PubChem CID 117123414) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one
PubChem CID117123414
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(C(C)C)c(=O)c1CCO
InChIInChI=1S/C9H16N2O2/c1-6(2)11-9(13)8(4-5-12)7(3)10-11/h6,10,12H,4-5H2,1-3H3
InChIKeyFIZKJHCZFHUPCS-UHFFFAOYSA-N
XLogP0.60
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one (CID 117123414) is 4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one is Cc1[nH]n(C(C)C)c(=O)c1CCO.
What is the InChIKey of 4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is FIZKJHCZFHUPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-6(2)11-9(13)8(4-5-12)7(3)10-11/h6,10,12H,4-5H2,1-3H3.
What are the key properties of 4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one?
4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 184.24 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-5-methyl-2-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 117123414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).