1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde

C12H14N4O — CID 121211034

IUPAC1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde
SMILESCC(C)Cn1nc(-c2cnccn2)cc1C=O
InChIInChI=1S/C12H14N4O/c1-9(2)7-16-10(8-17)5-11(15-16)12-6-13-3-4-14-12/h3-6,8-9H,7H2,1-2H3
InChIKeyMEADNLPCEUSGLC-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.81
Rot. Bonds4

About 1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde

1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde (PubChem CID 121211034) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde
PubChem CID121211034
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde
SMILESCC(C)Cn1nc(-c2cnccn2)cc1C=O
InChIInChI=1S/C12H14N4O/c1-9(2)7-16-10(8-17)5-11(15-16)12-6-13-3-4-14-12/h3-6,8-9H,7H2,1-2H3
InChIKeyMEADNLPCEUSGLC-UHFFFAOYSA-N
XLogP1.81
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde?
The IUPAC name of 1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde (CID 121211034) is 1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde.
What is the SMILES notation for 1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde?
The canonical SMILES for 1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde is CC(C)Cn1nc(-c2cnccn2)cc1C=O.
What is the InChIKey of 1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde?
The InChIKey is MEADNLPCEUSGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-9(2)7-16-10(8-17)5-11(15-16)12-6-13-3-4-14-12/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde?
1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde has a molecular weight of 230.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-pyrazin-2-ylpyrazole-5-carbaldehyde is sourced from PubChem (CID 121211034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).