3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid

C9H14N2O3 — CID 12826138

IUPAC3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(CC(C)O)nn1C
InChIInChI=1S/C9H14N2O3/c1-5(12)4-7-8(9(13)14)6(2)11(3)10-7/h5,12H,4H2,1-3H3,(H,13,14)
InChIKeyKJWRAEJYXVZJLJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.35
Rot. Bonds3

About 3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid

3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 12826138) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid
PubChem CID12826138
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(CC(C)O)nn1C
InChIInChI=1S/C9H14N2O3/c1-5(12)4-7-8(9(13)14)6(2)11(3)10-7/h5,12H,4H2,1-3H3,(H,13,14)
InChIKeyKJWRAEJYXVZJLJ-UHFFFAOYSA-N
XLogP0.35
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-diethyl-1-methyl-1H-pyrazole-4-carboxylic acid
CID 42669878
5-Ethyl-1-methyl-3-(1,2,2,2-tetrafluoroethyl)pyrazole-4-carboxylic acid
CID 68627723
3-Cyclopropyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 174563699
Ethyl 5-(1-hydroxyethyl)-1,3-dimethylpyrazole-4-carboxylate
CID 12520025
5-cyclopropyl-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 137939786
1-[3-(2-Hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone
CID 22966457
1-[5-(2-Hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone
CID 22966458
1-[3-(2-Hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone
CID 91090270
5-Butan-2-yl-1,3-dimethylpyrazole-4-carboxylic acid
CID 118499930
1-[3-(2-Hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone;methane
CID 160104160
Ethyl 5-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-carboxylate
CID 12520026
Ethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate
CID 12520027

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid (CID 12826138) is 3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)c(CC(C)O)nn1C.
What is the InChIKey of 3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is KJWRAEJYXVZJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-5(12)4-7-8(9(13)14)6(2)11(3)10-7/h5,12H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid?
3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 12826138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).