4-ethynyl-1-methylpyrazole

C6H6N2 — CID 51138321

IUPAC4-ethynyl-1-methylpyrazole
SMILESC#Cc1cnn(C)c1
InChIInChI=1S/C6H6N2/c1-3-6-4-7-8(2)5-6/h1,4-5H,2H3
InChIKeyRACKOVAPLUVOJA-UHFFFAOYSA-N
MW106.13 g/mol
LogP0.40
Rot. Bonds

About 4-ethynyl-1-methylpyrazole

4-ethynyl-1-methylpyrazole (PubChem CID 51138321) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 4-ethynyl-1-methylpyrazole.

Molecular Properties

Compound Name4-ethynyl-1-methylpyrazole
PubChem CID51138321
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name4-ethynyl-1-methylpyrazole
SMILESC#Cc1cnn(C)c1
InChIInChI=1S/C6H6N2/c1-3-6-4-7-8(2)5-6/h1,4-5H,2H3
InChIKeyRACKOVAPLUVOJA-UHFFFAOYSA-N
XLogP0.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dimethylpyrazole
CID 136836
1-Methyl-4-iodo-1H-pyrazole
CID 2734773
(1-ethyl-1H-pyrazol-4-yl)methanamine
CID 580103
(1-methyl-1H-pyrazol-4-yl)methanamine
CID 671225
1-(prop-2-yn-1-yl)-1H-pyrazole
CID 11768523
1-methyl-1H-pyrazole-4-carbonitrile
CID 12747521
3-bromo-1,4-dimethyl-1H-pyrazole
CID 21766261
4-ethenyl-1-methyl-1H-pyrazole
CID 21825964
1-ethyl-4-ethynyl-1H-pyrazole
CID 22042601
3-Iodo-1,4-dimethyl-1H-pyrazole
CID 57883344
5-Chloro-4-ethynyl-1-methyl-1H-pyrazole
CID 129813440
((1-ethyl-1H-pyrazol-4-yl)methyl)(methyl)amine
CID 672401

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-methylpyrazole?
The IUPAC name of 4-ethynyl-1-methylpyrazole (CID 51138321) is 4-ethynyl-1-methylpyrazole.
What is the SMILES notation for 4-ethynyl-1-methylpyrazole?
The canonical SMILES for 4-ethynyl-1-methylpyrazole is C#Cc1cnn(C)c1.
What is the InChIKey of 4-ethynyl-1-methylpyrazole?
The InChIKey is RACKOVAPLUVOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c1-3-6-4-7-8(2)5-6/h1,4-5H,2H3.
What are the key properties of 4-ethynyl-1-methylpyrazole?
4-ethynyl-1-methylpyrazole has a molecular weight of 106.13 g/mol, XLogP of 0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methylpyrazole is sourced from PubChem (CID 51138321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).