5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one

C9H16N2O2 — CID 117124618

IUPAC5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)c1[nH][nH]c(=O)c1CCO
InChIInChI=1S/C9H16N2O2/c1-9(2,3)7-6(4-5-12)8(13)11-10-7/h12H,4-5H2,1-3H3,(H2,10,11,13)
InChIKeyDYWYFFVZAPFHID-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.54
Rot. Bonds2

About 5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one

5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one (PubChem CID 117124618) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one
PubChem CID117124618
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)c1[nH][nH]c(=O)c1CCO
InChIInChI=1S/C9H16N2O2/c1-9(2,3)7-6(4-5-12)8(13)11-10-7/h12H,4-5H2,1-3H3,(H2,10,11,13)
InChIKeyDYWYFFVZAPFHID-UHFFFAOYSA-N
XLogP0.54
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one (CID 117124618) is 5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one is CC(C)(C)c1[nH][nH]c(=O)c1CCO.
What is the InChIKey of 5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is DYWYFFVZAPFHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-9(2,3)7-6(4-5-12)8(13)11-10-7/h12H,4-5H2,1-3H3,(H2,10,11,13).
What are the key properties of 5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one?
5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 184.24 g/mol, XLogP of 0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(2-hydroxyethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 117124618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).