2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde

C10H16N2O2 — CID 170528939

IUPAC2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde
SMILESCCCCn1[nH]c(C)c(CC=O)c1=O
InChIInChI=1S/C10H16N2O2/c1-3-4-6-12-10(14)9(5-7-13)8(2)11-12/h7,11H,3-6H2,1-2H3
InChIKeyKLRJCJNJFIQLHU-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.03
Rot. Bonds5

About 2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde

2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde (PubChem CID 170528939) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde
PubChem CID170528939
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde
SMILESCCCCn1[nH]c(C)c(CC=O)c1=O
InChIInChI=1S/C10H16N2O2/c1-3-4-6-12-10(14)9(5-7-13)8(2)11-12/h7,11H,3-6H2,1-2H3
InChIKeyKLRJCJNJFIQLHU-UHFFFAOYSA-N
XLogP1.03
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-2,4-diethyl-1H-pyrazol-3-one
CID 20396394
5-methyl-2,4-di(propan-2-yl)-1H-pyrazol-3-one
CID 58567617
2-butyl-5-ethyl-4-methyl-1H-pyrazol-3-one
CID 66020264
4-ethyl-5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one
CID 66020655
5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one
CID 66021067
5-ethyl-4-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one
CID 66021070
4-ethyl-5-methyl-2-propan-2-yl-1H-pyrazol-3-one
CID 66021283
5-ethyl-4-methyl-2-propan-2-yl-1H-pyrazol-3-one
CID 66021699
2,4-diethyl-5-methyl-1H-pyrazol-3-one
CID 66022115
2-ethyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
CID 66022323
4-ethyl-5-methyl-2-propyl-1H-pyrazol-3-one
CID 66022936
5-methyl-4-propan-2-yl-2-propyl-1H-pyrazol-3-one
CID 66023142

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde?
The IUPAC name of 2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde (CID 170528939) is 2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde.
What is the SMILES notation for 2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde?
The canonical SMILES for 2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde is CCCCn1[nH]c(C)c(CC=O)c1=O.
What is the InChIKey of 2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde?
The InChIKey is KLRJCJNJFIQLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-3-4-6-12-10(14)9(5-7-13)8(2)11-12/h7,11H,3-6H2,1-2H3.
What are the key properties of 2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde?
2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde has a molecular weight of 196.25 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetaldehyde is sourced from PubChem (CID 170528939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).