1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole

C11H12N2 — CID 143559970

IUPAC1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole
SMILESCc1cnn(C2=CC=CCC=C2)c1
InChIInChI=1S/C11H12N2/c1-10-8-12-13(9-10)11-6-4-2-3-5-7-11/h2,4-9H,3H2,1H3
InChIKeyYNZVFSLOUIGVFW-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.55
Rot. Bonds1

About 1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole

1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole (PubChem CID 143559970) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole.

Molecular Properties

Compound Name1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole
PubChem CID143559970
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole
SMILESCc1cnn(C2=CC=CCC=C2)c1
InChIInChI=1S/C11H12N2/c1-10-8-12-13(9-10)11-6-4-2-3-5-7-11/h2,4-9H,3H2,1H3
InChIKeyYNZVFSLOUIGVFW-UHFFFAOYSA-N
XLogP2.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole?
The IUPAC name of 1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole (CID 143559970) is 1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole.
What is the SMILES notation for 1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole?
The canonical SMILES for 1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole is Cc1cnn(C2=CC=CCC=C2)c1.
What is the InChIKey of 1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole?
The InChIKey is YNZVFSLOUIGVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-10-8-12-13(9-10)11-6-4-2-3-5-7-11/h2,4-9H,3H2,1H3.
What are the key properties of 1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole?
1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole has a molecular weight of 172.23 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,6-trien-1-yl-4-methylpyrazole is sourced from PubChem (CID 143559970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).