2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid

C9H10N2O6 — CID 91254257

IUPAC2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid
SMILESCn1cc(CC(C(=O)O)(C(=O)O)C(=O)O)cn1
InChIInChI=1S/C9H10N2O6/c1-11-4-5(3-10-11)2-9(6(12)13,7(14)15)8(16)17/h3-4H,2H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyIFWBBHVIAQNZSN-UHFFFAOYSA-N
MW242.19 g/mol
LogP-0.80
Rot. Bonds5

About 2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid

2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid (PubChem CID 91254257) has the molecular formula C9H10N2O6 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid
PubChem CID91254257
Molecular FormulaC9H10N2O6
Molecular Weight242.19 g/mol
Exact Mass242.05
IUPAC Name2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid
SMILESCn1cc(CC(C(=O)O)(C(=O)O)C(=O)O)cn1
InChIInChI=1S/C9H10N2O6/c1-11-4-5(3-10-11)2-9(6(12)13,7(14)15)8(16)17/h3-4H,2H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyIFWBBHVIAQNZSN-UHFFFAOYSA-N
XLogP-0.80
TPSA129.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid
CID 81004127
2-(aminomethyl)-2-cyclopropyl-3-(1-methylpyrazol-4-yl)propanoic acid
CID 106489762
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82820912
2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 65265166
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
CID 62126220
2-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 78969503
2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid
CID 82820708
5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103007465
2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid
CID 103005142
1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103007322
dideuterio-(1-methylpyrazol-4-yl)methanol
CID 170523002
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid (CID 91254257) is 2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid is Cn1cc(CC(C(=O)O)(C(=O)O)C(=O)O)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid?
The InChIKey is IFWBBHVIAQNZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6/c1-11-4-5(3-10-11)2-9(6(12)13,7(14)15)8(16)17/h3-4H,2H2,1H3,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid?
2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid has a molecular weight of 242.19 g/mol, XLogP of -0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid is sourced from PubChem (CID 91254257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).