3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid

C18H14N2O4 — CID 71564491

IUPAC3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid
SMILESCc1ccc(-c2cc(C(=O)Oc3cccc(C(=O)O)c3)[nH]n2)cc1
InChIInChI=1S/C18H14N2O4/c1-11-5-7-12(8-6-11)15-10-16(20-19-15)18(23)24-14-4-2-3-13(9-14)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22)
InChIKeySWAGEVFSYGNLCP-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.30
Rot. Bonds4

About 3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid

3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid (PubChem CID 71564491) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid
PubChem CID71564491
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid
SMILESCc1ccc(-c2cc(C(=O)Oc3cccc(C(=O)O)c3)[nH]n2)cc1
InChIInChI=1S/C18H14N2O4/c1-11-5-7-12(8-6-11)15-10-16(20-19-15)18(23)24-14-4-2-3-13(9-14)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22)
InChIKeySWAGEVFSYGNLCP-UHFFFAOYSA-N
XLogP3.30
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 19290151
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
3-(1H-indole-2-carbonyloxy)benzoic acid
CID 71564706
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid
CID 71564579
N'-(3-methylbenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 26823847
3-benzoyloxy-5-methylbenzoic acid
CID 54219565
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]benzoic acid
CID 54097224
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
ethyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 75357938
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 59151474

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid?
The IUPAC name of 3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid (CID 71564491) is 3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid?
The canonical SMILES for 3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid is Cc1ccc(-c2cc(C(=O)Oc3cccc(C(=O)O)c3)[nH]n2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid?
The InChIKey is SWAGEVFSYGNLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-11-5-7-12(8-6-11)15-10-16(20-19-15)18(23)24-14-4-2-3-13(9-14)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid?
3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid has a molecular weight of 322.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid is sourced from PubChem (CID 71564491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).