3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid

C13H22N2O2 — CID 65296103

IUPAC3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid
SMILESCc1nn(CC(C)C)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C13H22N2O2/c1-8(2)7-15-11(5)12(10(4)14-15)6-9(3)13(16)17/h8-9H,6-7H2,1-5H3,(H,16,17)
InChIKeyFVWSMQSLEMFSCE-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.42
Rot. Bonds5

About 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid (PubChem CID 65296103) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid
PubChem CID65296103
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid
SMILESCc1nn(CC(C)C)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C13H22N2O2/c1-8(2)7-15-11(5)12(10(4)14-15)6-9(3)13(16)17/h8-9H,6-7H2,1-5H3,(H,16,17)
InChIKeyFVWSMQSLEMFSCE-UHFFFAOYSA-N
XLogP2.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 65296472
(2R)-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propanoic acid
CID 7258416
4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 75429285
(2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 119193935
ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate
CID 23005995
3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropanoic acid
CID 65296262
1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylmethanamine
CID 43647632
3-(1-cycloheptyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoic acid
CID 65295795
2-hydroxyethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55563465
(2R)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-phenylacetic acid
CID 119367917
[(2S)-1-amino-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935541
(4-methylphenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426219

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid (CID 65296103) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid is Cc1nn(CC(C)C)c(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid?
The InChIKey is FVWSMQSLEMFSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-8(2)7-15-11(5)12(10(4)14-15)6-9(3)13(16)17/h8-9H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid?
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid has a molecular weight of 238.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 65296103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).