3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid

C17H13N3O3 — CID 135736470

IUPAC3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)nc1/C(=N\O)c1ccccc1
InChIInChI=1S/C17H13N3O3/c21-17(22)14-11-20(13-9-5-2-6-10-13)18-16(14)15(19-23)12-7-3-1-4-8-12/h1-11,23H,(H,21,22)/b19-15-
InChIKeyAKGVWTZTKDTWPG-CYVLTUHYSA-N
MW307.31 g/mol
LogP2.80
Rot. Bonds4

About 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid

3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid (PubChem CID 135736470) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid
PubChem CID135736470
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)nc1/C(=N\O)c1ccccc1
InChIInChI=1S/C17H13N3O3/c21-17(22)14-11-20(13-9-5-2-6-10-13)18-16(14)15(19-23)12-7-3-1-4-8-12/h1-11,23H,(H,21,22)/b19-15-
InChIKeyAKGVWTZTKDTWPG-CYVLTUHYSA-N
XLogP2.80
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone
CID 135209235
1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid
CID 82131402
dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745
[3-benzoyl-1-(4-fluorophenyl)pyrazol-4-yl]-phenylmethanone
CID 175118689
1-(3-acetyl-1-phenylpyrazol-4-yl)propan-1-one
CID 71418103
1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid
CID 122691854
1-(1-phenyl-3-trimethylsilylpyrazol-4-yl)ethanone
CID 15984451
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 3710502
1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709
1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone
CID 1214642
1-[4-(naphthalene-1-carbonyl)-1-phenylpyrazol-3-yl]ethanone
CID 45034404
3-(2-chlorophenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
CID 43543102

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid (CID 135736470) is 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid is O=C(O)c1cn(-c2ccccc2)nc1/C(=N\O)c1ccccc1.
What is the InChIKey of 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is AKGVWTZTKDTWPG-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-17(22)14-11-20(13-9-5-2-6-10-13)18-16(14)15(19-23)12-7-3-1-4-8-12/h1-11,23H,(H,21,22)/b19-15-.
What are the key properties of 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid?
3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 135736470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).