4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid

C17H15N3O3 — CID 142009053

IUPAC4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid
SMILESCn1nc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(NO)cc1
InChIInChI=1S/C17H15N3O3/c1-20-16(12-6-8-14(19-23)9-7-12)10-15(18-20)11-2-4-13(5-3-11)17(21)22/h2-10,19,23H,1H3,(H,21,22)
InChIKeyIFNKGEFEFXAPHO-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.25
Rot. Bonds4

About 4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid

4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid (PubChem CID 142009053) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid
PubChem CID142009053
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid
SMILESCn1nc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(NO)cc1
InChIInChI=1S/C17H15N3O3/c1-20-16(12-6-8-14(19-23)9-7-12)10-15(18-20)11-2-4-13(5-3-11)17(21)22/h2-10,19,23H,1H3,(H,21,22)
InChIKeyIFNKGEFEFXAPHO-UHFFFAOYSA-N
XLogP3.25
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid
CID 71231192
1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea
CID 142009030
4-(3-methyltriazol-4-yl)benzoic acid
CID 59355010
4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
CID 124953512
1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 13370512
4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108813013
4-[3-[4-(hydroxyamino)phenyl]indazol-1-yl]benzoic acid
CID 91487700
4-[(1,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid
CID 113263077
2-fluoro-N-[5-(1-methyl-3-phenylpyrazol-5-yl)-2-pyridinyl]benzamide
CID 58487519
4-bromo-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzamide
CID 41247394
4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 66127157
4-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]benzoic acid
CID 108813242

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid (CID 142009053) is 4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid is Cn1nc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(NO)cc1.
What is the InChIKey of 4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid?
The InChIKey is IFNKGEFEFXAPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-20-16(12-6-8-14(19-23)9-7-12)10-15(18-20)11-2-4-13(5-3-11)17(21)22/h2-10,19,23H,1H3,(H,21,22).
What are the key properties of 4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid?
4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid has a molecular weight of 309.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid is sourced from PubChem (CID 142009053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).