3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid

C9H14N2O2 — CID 3157816

IUPAC3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid
SMILESCc1nn(C)c(C)c1CCC(=O)O
InChIInChI=1S/C9H14N2O2/c1-6-8(4-5-9(12)13)7(2)11(3)10-6/h4-5H2,1-3H3,(H,12,13)
InChIKeyNZVSMLAWSLCRFN-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.05
Rot. Bonds3

About 3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid

3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid (PubChem CID 3157816) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid
PubChem CID3157816
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid
SMILESCc1nn(C)c(C)c1CCC(=O)O
InChIInChI=1S/C9H14N2O2/c1-6-8(4-5-9(12)13)7(2)11(3)10-6/h4-5H2,1-3H3,(H,12,13)
InChIKeyNZVSMLAWSLCRFN-UHFFFAOYSA-N
XLogP1.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid
CID 6485397
3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 1084875
2H-Indazole-3-acetic acid, 4,5,6,7-tetrahydro-2-methyl-
CID 210809
3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19616562
3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19621371
2-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 23005992
3-[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanoic acid
CID 25323871
2-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)acetic acid
CID 50987849
methyl 3-oxo-3-(trimethyl-1H-pyrazol-4-yl)propanoate
CID 75356286
1-(1,5-dimethyl-1H-pyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 82600518
2-(1,5-dimethyl-1H-pyrazol-3-yl)-2-methylpropanoic acid
CID 105440103
2-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-2-methylpropanoic acid
CID 116818937

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid (CID 3157816) is 3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid is Cc1nn(C)c(C)c1CCC(=O)O.
What is the InChIKey of 3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid?
The InChIKey is NZVSMLAWSLCRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6-8(4-5-9(12)13)7(2)11(3)10-6/h4-5H2,1-3H3,(H,12,13).
What are the key properties of 3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid?
3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 3157816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).