methyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate

C9H15N2O2+ — CID 144982225

IUPACmethyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate
SMILESCOC(=O)C[n+]1[nH]c(C)c(C)c1C
InChIInChI=1S/C9H14N2O2/c1-6-7(2)10-11(8(6)3)5-9(12)13-4/h5H2,1-4H3/p+1
InChIKeyBYEFIQUKLRVYEM-UHFFFAOYSA-O
MW183.23 g/mol
LogP0.40
Rot. Bonds2

About methyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate

methyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate (PubChem CID 144982225) has the molecular formula C9H15N2O2+ and a molecular weight of 183.23 g/mol. Its IUPAC name is methyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate
PubChem CID144982225
Molecular FormulaC9H15N2O2+
Molecular Weight183.23 g/mol
Exact Mass183.11
IUPAC Namemethyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate
SMILESCOC(=O)C[n+]1[nH]c(C)c(C)c1C
InChIInChI=1S/C9H14N2O2/c1-6-7(2)10-11(8(6)3)5-9(12)13-4/h5H2,1-4H3/p+1
InChIKeyBYEFIQUKLRVYEM-UHFFFAOYSA-O
XLogP0.40
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetic acid
CID 651055
Methyl 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-YL)acetate
CID 28412419
ethyl 2-[4-(aminomethyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetate hydrochloride
CID 71757883
Ethyl 2-(4-(aminomethyl)-3,5-dimethyl-1H-pyrazol-1-yl)acetate
CID 43647499
2-[3-(Fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid
CID 89032413
2-[4,5-Dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 143493866
2-Fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid
CID 81297478
Ethyl 2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetate
CID 81297603
2-(4-Ethyl-3,5-dimethylpyrazol-1-yl)-2-fluoroacetic acid
CID 81297604
Ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate
CID 81297757
CID 162580924
CID 162580924
2-[3,5-dimethyl-4-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 165993466

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate?
The IUPAC name of methyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate (CID 144982225) is methyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate.
What is the SMILES notation for methyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate?
The canonical SMILES for methyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate is COC(=O)C[n+]1[nH]c(C)c(C)c1C.
What is the InChIKey of methyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate?
The InChIKey is BYEFIQUKLRVYEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N2O2/c1-6-7(2)10-11(8(6)3)5-9(12)13-4/h5H2,1-4H3/p+1.
What are the key properties of methyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate?
methyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate has a molecular weight of 183.23 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetate is sourced from PubChem (CID 144982225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).