[1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol

C13H14N2O3 — CID 39349138

IUPAC[1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol
SMILESCc1nn(-c2ccc3c(c2)OCO3)c(C)c1CO
InChIInChI=1S/C13H14N2O3/c1-8-11(6-16)9(2)15(14-8)10-3-4-12-13(5-10)18-7-17-12/h3-5,16H,6-7H2,1-2H3
InChIKeyVNMKHHVTGGZQAF-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.71
Rot. Bonds2

About [1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol

[1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol (PubChem CID 39349138) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol
PubChem CID39349138
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name[1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol
SMILESCc1nn(-c2ccc3c(c2)OCO3)c(C)c1CO
InChIInChI=1S/C13H14N2O3/c1-8-11(6-16)9(2)15(14-8)10-3-4-12-13(5-10)18-7-17-12/h3-5,16H,6-7H2,1-2H3
InChIKeyVNMKHHVTGGZQAF-UHFFFAOYSA-N
XLogP1.71
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39359841
[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol
CID 56686707
[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 39369333
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide
CID 158120749
N-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 84760401
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 135330853
N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 131915645
1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
CID 82361143
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide
CID 55446485
N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774079

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol (CID 39349138) is [1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol is Cc1nn(-c2ccc3c(c2)OCO3)c(C)c1CO.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol?
The InChIKey is VNMKHHVTGGZQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-11(6-16)9(2)15(14-8)10-3-4-12-13(5-10)18-7-17-12/h3-5,16H,6-7H2,1-2H3.
What are the key properties of [1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol?
[1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol has a molecular weight of 246.27 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol is sourced from PubChem (CID 39349138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).