1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole

C12H18N2O — CID 166274661

IUPAC1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole
SMILESCC(C)=CCn1cc(C2CCOC2)cn1
InChIInChI=1S/C12H18N2O/c1-10(2)3-5-14-8-12(7-13-14)11-4-6-15-9-11/h3,7-8,11H,4-6,9H2,1-2H3
InChIKeyXGLGQKQTFRECFN-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.35
Rot. Bonds3

About 1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole

1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole (PubChem CID 166274661) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole
PubChem CID166274661
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole
SMILESCC(C)=CCn1cc(C2CCOC2)cn1
InChIInChI=1S/C12H18N2O/c1-10(2)3-5-14-8-12(7-13-14)11-4-6-15-9-11/h3,7-8,11H,4-6,9H2,1-2H3
InChIKeyXGLGQKQTFRECFN-UHFFFAOYSA-N
XLogP2.35
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

rac-4-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole dihydrochloride
CID 122155814
2-[4-(oxolan-3-yl)-1H-pyrazol-1-yl]acetic acid
CID 136576254
2-[4-(oxolan-3-yl)-1H-pyrazol-1-yl]ethan-1-amine
CID 137963936
4-Butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole
CID 168900806
4-(3-Methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 168907610
4-(3-Methoxy-2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 168907771
1-(Difluoromethyl)-4-[4-[2-(4-ethylpyrazol-1-yl)ethoxy]butan-2-yl]pyrazole
CID 169619084
1-(oxolan-2-yl)-4-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]pyrazole
CID 175524211
1-(Oxolan-2-yl)-4-[2-(trifluoromethoxymethyl)cyclopropyl]pyrazole
CID 175524212
1-Methyl-4-(oxan-4-yl)pyrazole
CID 138971350
4-Fluoro-5-methoxy-4-(1-methylpyrazol-4-yl)pentan-1-amine
CID 103392478
4-(1-Ethylpyrazol-4-yl)-4-fluoro-5-methoxypentan-1-amine
CID 103392590

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole?
The IUPAC name of 1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole (CID 166274661) is 1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole?
The canonical SMILES for 1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole is CC(C)=CCn1cc(C2CCOC2)cn1.
What is the InChIKey of 1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole?
The InChIKey is XGLGQKQTFRECFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-10(2)3-5-14-8-12(7-13-14)11-4-6-15-9-11/h3,7-8,11H,4-6,9H2,1-2H3.
What are the key properties of 1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole?
1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole has a molecular weight of 206.29 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-4-(oxolan-3-yl)pyrazole is sourced from PubChem (CID 166274661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).