3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid

C11H16N2O2 — CID 66045019

IUPAC3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
SMILESC=C(CC)Cn1nc(C)c(C(=O)O)c1C
InChIInChI=1S/C11H16N2O2/c1-5-7(2)6-13-9(4)10(11(14)15)8(3)12-13/h2,5-6H2,1,3-4H3,(H,14,15)
InChIKeyYGGDYFFIBNLPTJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.16
Rot. Bonds4

About 3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid

3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid (PubChem CID 66045019) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
PubChem CID66045019
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
SMILESC=C(CC)Cn1nc(C)c(C(=O)O)c1C
InChIInChI=1S/C11H16N2O2/c1-5-7(2)6-13-9(4)10(11(14)15)8(3)12-13/h2,5-6H2,1,3-4H3,(H,14,15)
InChIKeyYGGDYFFIBNLPTJ-UHFFFAOYSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 19622826
1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61488739
1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43807968
3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid
CID 43565541
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid
CID 112590072
3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid
CID 64771130
1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid
CID 119053480
3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
CID 43565537
N-[[3,5-dimethyl-1-(2-methylidenebutyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66040224

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid (CID 66045019) is 3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid is C=C(CC)Cn1nc(C)c(C(=O)O)c1C.
What is the InChIKey of 3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid?
The InChIKey is YGGDYFFIBNLPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-5-7(2)6-13-9(4)10(11(14)15)8(3)12-13/h2,5-6H2,1,3-4H3,(H,14,15).
What are the key properties of 3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid?
3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid has a molecular weight of 208.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66045019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).