1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole

C12H18N2 — CID 122240796

IUPAC1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole
SMILESC=Cc1cnn(CC2CC(C)(C)C2)c1
InChIInChI=1S/C12H18N2/c1-4-10-7-13-14(8-10)9-11-5-12(2,3)6-11/h4,7-8,11H,1,5-6,9H2,2-3H3
InChIKeyNMIWGGXLRCSBGV-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.96
Rot. Bonds3

About 1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole

1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole (PubChem CID 122240796) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole.

Molecular Properties

Compound Name1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole
PubChem CID122240796
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole
SMILESC=Cc1cnn(CC2CC(C)(C)C2)c1
InChIInChI=1S/C12H18N2/c1-4-10-7-13-14(8-10)9-11-5-12(2,3)6-11/h4,7-8,11H,1,5-6,9H2,2-3H3
InChIKeyNMIWGGXLRCSBGV-UHFFFAOYSA-N
XLogP2.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole?
The IUPAC name of 1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole (CID 122240796) is 1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole.
What is the SMILES notation for 1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole?
The canonical SMILES for 1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole is C=Cc1cnn(CC2CC(C)(C)C2)c1.
What is the InChIKey of 1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole?
The InChIKey is NMIWGGXLRCSBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-4-10-7-13-14(8-10)9-11-5-12(2,3)6-11/h4,7-8,11H,1,5-6,9H2,2-3H3.
What are the key properties of 1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole?
1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole has a molecular weight of 190.29 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole is sourced from PubChem (CID 122240796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).