3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid

C7H8N2O4 — CID 82468455

IUPAC3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(CC(=O)O)c1C(=O)O
InChIInChI=1S/C7H8N2O4/c1-3-6(7(12)13)4(9-8-3)2-5(10)11/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyMNVZXJZKDJVBRV-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.04
Rot. Bonds3

About 3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid

3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 82468455) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID82468455
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(CC(=O)O)c1C(=O)O
InChIInChI=1S/C7H8N2O4/c1-3-6(7(12)13)4(9-8-3)2-5(10)11/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyMNVZXJZKDJVBRV-UHFFFAOYSA-N
XLogP0.04
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid (CID 82468455) is 3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(CC(=O)O)c1C(=O)O.
What is the InChIKey of 3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is MNVZXJZKDJVBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-3-6(7(12)13)4(9-8-3)2-5(10)11/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82468455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).