3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid

C12H20N2O3 — CID 112590072

IUPAC3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid
SMILESCc1nn(CCOC(C)(C)C)c(C)c1C(=O)O
InChIInChI=1S/C12H20N2O3/c1-8-10(11(15)16)9(2)14(13-8)6-7-17-12(3,4)5/h6-7H2,1-5H3,(H,15,16)
InChIKeyMANVUMWYBSFJIR-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.01
Rot. Bonds4

About 3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid

3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid (PubChem CID 112590072) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid
PubChem CID112590072
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid
SMILESCc1nn(CCOC(C)(C)C)c(C)c1C(=O)O
InChIInChI=1S/C12H20N2O3/c1-8-10(11(15)16)9(2)14(13-8)6-7-17-12(3,4)5/h6-7H2,1-5H3,(H,15,16)
InChIKeyMANVUMWYBSFJIR-UHFFFAOYSA-N
XLogP2.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone
CID 112591651
3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid
CID 106453864
4-iodo-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole
CID 112592599
1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43807968
3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-sulfonamide
CID 112592695
3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid
CID 106716858
3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid
CID 82513910
1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 19622826
3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid
CID 43565541
3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazole-4-carboxylic acid
CID 43565544
1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565542
1-[3,5-dimethyl-1-(2-propan-2-yloxyethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754414

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid (CID 112590072) is 3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid is Cc1nn(CCOC(C)(C)C)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid?
The InChIKey is MANVUMWYBSFJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8-10(11(15)16)9(2)14(13-8)6-7-17-12(3,4)5/h6-7H2,1-5H3,(H,15,16).
What are the key properties of 3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid?
3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.01, 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-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 112590072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).