1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid

C12H11N3O3 — CID 82365360

IUPAC1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid
SMILESCC(=O)c1cccc(-n2ncc(C(=O)O)c2N)c1
InChIInChI=1S/C12H11N3O3/c1-7(16)8-3-2-4-9(5-8)15-11(13)10(6-14-15)12(17)18/h2-6H,13H2,1H3,(H,17,18)
InChIKeyNGYJWFPBFKVHAF-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.36
Rot. Bonds3

About 1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid

1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid (PubChem CID 82365360) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid
PubChem CID82365360
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid
SMILESCC(=O)c1cccc(-n2ncc(C(=O)O)c2N)c1
InChIInChI=1S/C12H11N3O3/c1-7(16)8-3-2-4-9(5-8)15-11(13)10(6-14-15)12(17)18/h2-6H,13H2,1H3,(H,17,18)
InChIKeyNGYJWFPBFKVHAF-UHFFFAOYSA-N
XLogP1.36
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82365387
5-amino-1-(3-carboxy-4-hydroxyphenyl)pyrazole-4-carboxylic acid
CID 82365367
5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid
CID 79018726
acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane
CID 143248982
5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid
CID 82089868
5-amino-1-(3-aminophenyl)pyrazole-4-carboxamide
CID 58110948
1-[3-(5-propan-2-ylpyrazol-1-yl)phenyl]ethanone
CID 84792242
1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 82361289
1-(5-amino-1-phenylpyrazol-4-yl)propan-1-one
CID 15112560
5-amino-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
CID 14118804
1-(3-hydroxyphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361608
[5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone
CID 22262801

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid (CID 82365360) is 1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid is CC(=O)c1cccc(-n2ncc(C(=O)O)c2N)c1.
What is the InChIKey of 1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid?
The InChIKey is NGYJWFPBFKVHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-7(16)8-3-2-4-9(5-8)15-11(13)10(6-14-15)12(17)18/h2-6H,13H2,1H3,(H,17,18).
What are the key properties of 1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid?
1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid has a molecular weight of 245.24 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid is sourced from PubChem (CID 82365360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).