bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole

C13H12N2 — CID 22271746

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole
SMILESC#Cc1cn(C)nc1C.c1cc2cc-2c1
InChIInChI=1S/C7H8N2.C6H4/c1-4-7-5-9(3)8-6(7)2;1-2-5-4-6(5)3-1/h1,5H,2-3H3;1-4H
InChIKeyKGESCTPWNNSFOG-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.38
Rot. Bonds

About bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole

bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole (PubChem CID 22271746) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole
PubChem CID22271746
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole
SMILESC#Cc1cn(C)nc1C.c1cc2cc-2c1
InChIInChI=1S/C7H8N2.C6H4/c1-4-7-5-9(3)8-6(7)2;1-2-5-4-6(5)3-1/h1,5H,2-3H3;1-4H
InChIKeyKGESCTPWNNSFOG-UHFFFAOYSA-N
XLogP2.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole with MolForge

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Related Compounds

1-Methyl-3-phenyl-1H-pyrazole
CID 137946
3-Cyclopropyl-1-[(4-methylphenyl)methyl]pyrazole
CID 3659088
1-ethyl-3-methyl-4-[(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)methyl]-1H-pyrazole
CID 2986538
4-Phenylethynyl-1,5-dimethylpyrazole
CID 5235227
(E)-N-(1,5-dimethylpyrazol-4-yl)-3-phenylprop-2-en-1-imine
CID 5389005
3-(4-ethyl-3-phenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine
CID 44321417
1,3,5-Trimethyl-4-(2-phenylethynyl)pyrazole
CID 70693623
1-Methyl-5-phenylpyrazole
CID 137947
1-Benzyl-3-methyl-1H-pyrazole
CID 10419637
3-Methyl-1-phenethyl-1h-pyrazole
CID 15355052
N,N-diethyl-3-(4-ethyl-3-phenylpyrazol-1-yl)propan-1-amine
CID 44321436
3-(4-Fluorophenyl)-1-methyl-1h-pyrazole
CID 66868800

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole (CID 22271746) is bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole is C#Cc1cn(C)nc1C.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole?
The InChIKey is KGESCTPWNNSFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2.C6H4/c1-4-7-5-9(3)8-6(7)2;1-2-5-4-6(5)3-1/h1,5H,2-3H3;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole?
bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole has a molecular weight of 196.25 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-1,3-dimethylpyrazole is sourced from PubChem (CID 22271746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).