4-ethynyl-1-(2-methylpropyl)pyrazole

C9H12N2 — CID 22042575

IUPAC4-ethynyl-1-(2-methylpropyl)pyrazole
SMILESC#Cc1cnn(CC(C)C)c1
InChIInChI=1S/C9H12N2/c1-4-9-5-10-11(7-9)6-8(2)3/h1,5,7-8H,6H2,2-3H3
InChIKeyOOGNLYBNSMQDQJ-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.52
Rot. Bonds2

About 4-ethynyl-1-(2-methylpropyl)pyrazole

4-ethynyl-1-(2-methylpropyl)pyrazole (PubChem CID 22042575) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 4-ethynyl-1-(2-methylpropyl)pyrazole.

Molecular Properties

Compound Name4-ethynyl-1-(2-methylpropyl)pyrazole
PubChem CID22042575
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name4-ethynyl-1-(2-methylpropyl)pyrazole
SMILESC#Cc1cnn(CC(C)C)c1
InChIInChI=1S/C9H12N2/c1-4-9-5-10-11(7-9)6-8(2)3/h1,5,7-8H,6H2,2-3H3
InChIKeyOOGNLYBNSMQDQJ-UHFFFAOYSA-N
XLogP1.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(2-methylpropyl)pyrazole?
The IUPAC name of 4-ethynyl-1-(2-methylpropyl)pyrazole (CID 22042575) is 4-ethynyl-1-(2-methylpropyl)pyrazole.
What is the SMILES notation for 4-ethynyl-1-(2-methylpropyl)pyrazole?
The canonical SMILES for 4-ethynyl-1-(2-methylpropyl)pyrazole is C#Cc1cnn(CC(C)C)c1.
What is the InChIKey of 4-ethynyl-1-(2-methylpropyl)pyrazole?
The InChIKey is OOGNLYBNSMQDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-4-9-5-10-11(7-9)6-8(2)3/h1,5,7-8H,6H2,2-3H3.
What are the key properties of 4-ethynyl-1-(2-methylpropyl)pyrazole?
4-ethynyl-1-(2-methylpropyl)pyrazole has a molecular weight of 148.21 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(2-methylpropyl)pyrazole is sourced from PubChem (CID 22042575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).