4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one

C8H14N2O2 — CID 117124614

IUPAC4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one
SMILESCC(C)c1[nH][nH]c(=O)c1CCO
InChIInChI=1S/C8H14N2O2/c1-5(2)7-6(3-4-11)8(12)10-9-7/h5,11H,3-4H2,1-2H3,(H2,9,10,12)
InChIKeyNALLRHUNRJKFCP-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.36
Rot. Bonds3

About 4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one

4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one (PubChem CID 117124614) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one
PubChem CID117124614
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one
SMILESCC(C)c1[nH][nH]c(=O)c1CCO
InChIInChI=1S/C8H14N2O2/c1-5(2)7-6(3-4-11)8(12)10-9-7/h5,11H,3-4H2,1-2H3,(H2,9,10,12)
InChIKeyNALLRHUNRJKFCP-UHFFFAOYSA-N
XLogP0.36
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one (CID 117124614) is 4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one is CC(C)c1[nH][nH]c(=O)c1CCO.
What is the InChIKey of 4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one?
The InChIKey is NALLRHUNRJKFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-5(2)7-6(3-4-11)8(12)10-9-7/h5,11H,3-4H2,1-2H3,(H2,9,10,12).
What are the key properties of 4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one?
4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one has a molecular weight of 170.21 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 117124614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).