5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid

C12H11N3O4 — CID 18613080

IUPAC5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)c1cccc(-n2ncc(C(=O)O)c2N)c1
InChIInChI=1S/C12H11N3O4/c1-19-12(18)7-3-2-4-8(5-7)15-10(13)9(6-14-15)11(16)17/h2-6H,13H2,1H3,(H,16,17)
InChIKeyGPMWDNQYSODUNN-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.94
Rot. Bonds3

About 5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid

5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid (PubChem CID 18613080) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
PubChem CID18613080
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)c1cccc(-n2ncc(C(=O)O)c2N)c1
InChIInChI=1S/C12H11N3O4/c1-19-12(18)7-3-2-4-8(5-7)15-10(13)9(6-14-15)11(16)17/h2-6H,13H2,1H3,(H,16,17)
InChIKeyGPMWDNQYSODUNN-UHFFFAOYSA-N
XLogP0.94
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid (CID 18613080) is 5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid is COC(=O)c1cccc(-n2ncc(C(=O)O)c2N)c1.
What is the InChIKey of 5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is GPMWDNQYSODUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-19-12(18)7-3-2-4-8(5-7)15-10(13)9(6-14-15)11(16)17/h2-6H,13H2,1H3,(H,16,17).
What are the key properties of 5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid?
5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 18613080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).