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

C7H12N2O2 — CID 1472913

IUPAC4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1CCO
InChIInChI=1S/C7H12N2O2/c1-5-6(3-4-10)7(11)9(2)8-5/h8,10H,3-4H2,1-2H3
InChIKeyKAIKGPHUWGZNMW-UHFFFAOYSA-N
MW156.19 g/mol
LogP-0.44
Rot. Bonds2

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

4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 1472913) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID1472913
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Name4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1CCO
InChIInChI=1S/C7H12N2O2/c1-5-6(3-4-10)7(11)9(2)8-5/h8,10H,3-4H2,1-2H3
InChIKeyKAIKGPHUWGZNMW-UHFFFAOYSA-N
XLogP-0.44
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 1472913) is 4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1CCO.
What is the InChIKey of 4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is KAIKGPHUWGZNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-5-6(3-4-10)7(11)9(2)8-5/h8,10H,3-4H2,1-2H3.
What are the key properties of 4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 156.19 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 1472913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).