4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid

C11H11N3O2 — CID 3021893

IUPAC4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(N)c1-c1ccccc1
InChIInChI=1S/C11H11N3O2/c1-14-10(7-5-3-2-4-6-7)8(12)9(13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)
InChIKeyWHJRNKNQPITWBI-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.37
Rot. Bonds2

About 4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid

4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid (PubChem CID 3021893) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid
PubChem CID3021893
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(N)c1-c1ccccc1
InChIInChI=1S/C11H11N3O2/c1-14-10(7-5-3-2-4-6-7)8(12)9(13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)
InChIKeyWHJRNKNQPITWBI-UHFFFAOYSA-N
XLogP1.37
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid (CID 3021893) is 4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c(N)c1-c1ccccc1.
What is the InChIKey of 4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid?
The InChIKey is WHJRNKNQPITWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-14-10(7-5-3-2-4-6-7)8(12)9(13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16).
What are the key properties of 4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid?
4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 3021893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).