3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane

C15H20N2O3 — CID 143284338

IUPAC3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane
SMILESCC.Cc1nn(OCc2ccccc2)c(C)c1C(=O)O
InChIInChI=1S/C13H14N2O3.C2H6/c1-9-12(13(16)17)10(2)15(14-9)18-8-11-6-4-3-5-7-11;1-2/h3-7H,8H2,1-2H3,(H,16,17);1-2H3
InChIKeyDGFZQQLCJJVKRN-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.85
Rot. Bonds4

About 3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane

3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane (PubChem CID 143284338) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane.

Molecular Properties

Compound Name3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane
PubChem CID143284338
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane
SMILESCC.Cc1nn(OCc2ccccc2)c(C)c1C(=O)O
InChIInChI=1S/C13H14N2O3.C2H6/c1-9-12(13(16)17)10(2)15(14-9)18-8-11-6-4-3-5-7-11;1-2/h3-7H,8H2,1-2H3,(H,16,17);1-2H3
InChIKeyDGFZQQLCJJVKRN-UHFFFAOYSA-N
XLogP2.85
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
benzyl 2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 134370026
2,6-dimethyl-4-phenylmethoxypyridine-3-carboxylic acid
CID 81053468
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
(4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913484
1-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]ethanone
CID 55110817
3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
CID 43565537
ethane;ethyl 4-(5-methyl-1-phenylmethoxypyrazol-4-yl)piperidine-1-carboxylate
CID 168886594
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
(4-methyl-1-phenylmethoxypyrazol-5-yl)methanol
CID 10965992

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane?
The IUPAC name of 3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane (CID 143284338) is 3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane.
What is the SMILES notation for 3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane?
The canonical SMILES for 3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane is CC.Cc1nn(OCc2ccccc2)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane?
The InChIKey is DGFZQQLCJJVKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3.C2H6/c1-9-12(13(16)17)10(2)15(14-9)18-8-11-6-4-3-5-7-11;1-2/h3-7H,8H2,1-2H3,(H,16,17);1-2H3.
What are the key properties of 3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane?
3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane has a molecular weight of 276.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane is sourced from PubChem (CID 143284338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).