2-(2-carboxyethyl)pyrazole-3-carboxylic acid

C7H8N2O4 — CID 19494074

IUPAC2-(2-carboxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)CCn1nccc1C(=O)O
InChIInChI=1S/C7H8N2O4/c10-6(11)2-4-9-5(7(12)13)1-3-8-9/h1,3H,2,4H2,(H,10,11)(H,12,13)
InChIKeyRVYCNMUNASYSMF-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.06
Rot. Bonds4

About 2-(2-carboxyethyl)pyrazole-3-carboxylic acid

2-(2-carboxyethyl)pyrazole-3-carboxylic acid (PubChem CID 19494074) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 2-(2-carboxyethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-carboxyethyl)pyrazole-3-carboxylic acid
PubChem CID19494074
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name2-(2-carboxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)CCn1nccc1C(=O)O
InChIInChI=1S/C7H8N2O4/c10-6(11)2-4-9-5(7(12)13)1-3-8-9/h1,3H,2,4H2,(H,10,11)(H,12,13)
InChIKeyRVYCNMUNASYSMF-UHFFFAOYSA-N
XLogP0.06
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-1H-pyrazole-5-carboxylic acid
CID 643158
1-Ethyl-1H-pyrazole-5-carboxylic acid
CID 565702
1-methyl-1H-pyrazole-3-carboxylic acid
CID 573176
4-iodo-1-methyl-1H-pyrazole-3-carboxylic acid
CID 619777
1-(difluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 3154179
1-(oxan-4-yl)-1H-pyrazole-5-carboxylic acid
CID 84733364
4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid
CID 673687
1-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
CID 3150947
1-(Difluoromethyl)-1H-pyrazole-3-carboxylic acid
CID 3154178
1-propyl-1H-pyrazole-3-carboxylic acid
CID 6485387
1-ethyl-1H-pyrazole-3-carboxylic acid
CID 574464
methyl 1-methyl-1H-pyrazole-3-carboxylate
CID 7017175

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 2-(2-carboxyethyl)pyrazole-3-carboxylic acid (CID 19494074) is 2-(2-carboxyethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-(2-carboxyethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 2-(2-carboxyethyl)pyrazole-3-carboxylic acid is O=C(O)CCn1nccc1C(=O)O.
What is the InChIKey of 2-(2-carboxyethyl)pyrazole-3-carboxylic acid?
The InChIKey is RVYCNMUNASYSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c10-6(11)2-4-9-5(7(12)13)1-3-8-9/h1,3H,2,4H2,(H,10,11)(H,12,13).
What are the key properties of 2-(2-carboxyethyl)pyrazole-3-carboxylic acid?
2-(2-carboxyethyl)pyrazole-3-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 19494074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).