1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole

C12H11FN2 — CID 167006264

IUPAC1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole
SMILESCCC1=CC=CC#CC1n1cc(F)cn1
InChIInChI=1S/C12H11FN2/c1-2-10-6-4-3-5-7-12(10)15-9-11(13)8-14-15/h3-4,6,8-9,12H,2H2,1H3
InChIKeyMIXNWTPTYJYUTN-UHFFFAOYSA-N
MW202.23 g/mol
LogP2.47
Rot. Bonds2

About 1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole

1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole (PubChem CID 167006264) has the molecular formula C12H11FN2 and a molecular weight of 202.23 g/mol. Its IUPAC name is 1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole.

Molecular Properties

Compound Name1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole
PubChem CID167006264
Molecular FormulaC12H11FN2
Molecular Weight202.23 g/mol
Exact Mass202.09
IUPAC Name1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole
SMILESCCC1=CC=CC#CC1n1cc(F)cn1
InChIInChI=1S/C12H11FN2/c1-2-10-6-4-3-5-7-12(10)15-9-11(13)8-14-15/h3-4,6,8-9,12H,2H2,1H3
InChIKeyMIXNWTPTYJYUTN-UHFFFAOYSA-N
XLogP2.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole?
The IUPAC name of 1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole (CID 167006264) is 1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole.
What is the SMILES notation for 1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole?
The canonical SMILES for 1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole is CCC1=CC=CC#CC1n1cc(F)cn1.
What is the InChIKey of 1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole?
The InChIKey is MIXNWTPTYJYUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2/c1-2-10-6-4-3-5-7-12(10)15-9-11(13)8-14-15/h3-4,6,8-9,12H,2H2,1H3.
What are the key properties of 1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole?
1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole has a molecular weight of 202.23 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole is sourced from PubChem (CID 167006264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).