3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one

C13H20N2O2 — CID 144506281

IUPAC3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one
SMILESCC(=O)C(C)n1nc(C)c(CCO)c1C1CC1
InChIInChI=1S/C13H20N2O2/c1-8-12(6-7-16)13(11-4-5-11)15(14-8)9(2)10(3)17/h9,11,16H,4-7H2,1-3H3
InChIKeyDQRZQDGEZFNWLQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.75
Rot. Bonds5

About 3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one

3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one (PubChem CID 144506281) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one.

Molecular Properties

Compound Name3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one
PubChem CID144506281
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one
SMILESCC(=O)C(C)n1nc(C)c(CCO)c1C1CC1
InChIInChI=1S/C13H20N2O2/c1-8-12(6-7-16)13(11-4-5-11)15(14-8)9(2)10(3)17/h9,11,16H,4-7H2,1-3H3
InChIKeyDQRZQDGEZFNWLQ-UHFFFAOYSA-N
XLogP1.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one?
The IUPAC name of 3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one (CID 144506281) is 3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one.
What is the SMILES notation for 3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one?
The canonical SMILES for 3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one is CC(=O)C(C)n1nc(C)c(CCO)c1C1CC1.
What is the InChIKey of 3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one?
The InChIKey is DQRZQDGEZFNWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8-12(6-7-16)13(11-4-5-11)15(14-8)9(2)10(3)17/h9,11,16H,4-7H2,1-3H3.
What are the key properties of 3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one?
3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]butan-2-one is sourced from PubChem (CID 144506281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).