2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde

C9H14N2O2 — CID 88563803

IUPAC2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde
SMILESCC(C)CCn1[nH]c(C=O)cc1=O
InChIInChI=1S/C9H14N2O2/c1-7(2)3-4-11-9(13)5-8(6-12)10-11/h5-7,10H,3-4H2,1-2H3
InChIKeyUKGNTAVHTAANKV-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.03
Rot. Bonds4

About 2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde

2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde (PubChem CID 88563803) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde
PubChem CID88563803
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde
SMILESCC(C)CCn1[nH]c(C=O)cc1=O
InChIInChI=1S/C9H14N2O2/c1-7(2)3-4-11-9(13)5-8(6-12)10-11/h5-7,10H,3-4H2,1-2H3
InChIKeyUKGNTAVHTAANKV-UHFFFAOYSA-N
XLogP1.03
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde (CID 88563803) is 2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde is CC(C)CCn1[nH]c(C=O)cc1=O.
What is the InChIKey of 2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde?
The InChIKey is UKGNTAVHTAANKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7(2)3-4-11-9(13)5-8(6-12)10-11/h5-7,10H,3-4H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde?
2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-3-oxo-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 88563803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).