3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole

C15H18N2O2 — CID 145145385

IUPAC3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole
SMILESCCC(C)(C)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C15H18N2O2/c1-4-15(2,3)14-8-11(16-17-14)10-5-6-12-13(7-10)19-9-18-12/h5-8H,4,9H2,1-3H3,(H,16,17)
InChIKeyACKNDKKZKHOCGS-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.49
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole

3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole (PubChem CID 145145385) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole
PubChem CID145145385
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole
SMILESCCC(C)(C)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C15H18N2O2/c1-4-15(2,3)14-8-11(16-17-14)10-5-6-12-13(7-10)19-9-18-12/h5-8H,4,9H2,1-3H3,(H,16,17)
InChIKeyACKNDKKZKHOCGS-UHFFFAOYSA-N
XLogP3.49
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
CID 19513302
3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pentan-3-amine
CID 61336491
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
CID 141357487
5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole
CID 58527204
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
3-(1,3-benzodioxol-5-yl)-1,2-thiazol-5-amine
CID 83910432
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 19616634
3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine
CID 7502887
3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
CID 56702064
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 123999907

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole (CID 145145385) is 3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole is CCC(C)(C)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole?
The InChIKey is ACKNDKKZKHOCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-4-15(2,3)14-8-11(16-17-14)10-5-6-12-13(7-10)19-9-18-12/h5-8H,4,9H2,1-3H3,(H,16,17).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole?
3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole has a molecular weight of 258.32 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole is sourced from PubChem (CID 145145385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).