4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid

C12H10N2O4 — CID 95732758

IUPAC4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid
SMILESCn1cc(C(=O)Oc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C12H10N2O4/c1-14-7-9(6-13-14)12(17)18-10-4-2-8(3-5-10)11(15)16/h2-7H,1H3,(H,15,16)
InChIKeyHRANUQXGIOKBTO-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.34
Rot. Bonds3

About 4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid

4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid (PubChem CID 95732758) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid.

Molecular Properties

Compound Name4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid
PubChem CID95732758
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid
SMILESCn1cc(C(=O)Oc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C12H10N2O4/c1-14-7-9(6-13-14)12(17)18-10-4-2-8(3-5-10)11(15)16/h2-7H,1H3,(H,15,16)
InChIKeyHRANUQXGIOKBTO-UHFFFAOYSA-N
XLogP1.34
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate
CID 78829908
[4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate
CID 167914291
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
(2-methylphenyl) 1-methylpyrazole-4-carboxylate
CID 78817311
[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate
CID 86819167
phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate
CID 58592595
4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 45351914
(6-methoxyisoquinolin-7-yl) 1-methylpyrazole-4-carboxylate
CID 75517647
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid?
The IUPAC name of 4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid (CID 95732758) is 4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid.
What is the SMILES notation for 4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid?
The canonical SMILES for 4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid is Cn1cc(C(=O)Oc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid?
The InChIKey is HRANUQXGIOKBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-14-7-9(6-13-14)12(17)18-10-4-2-8(3-5-10)11(15)16/h2-7H,1H3,(H,15,16).
What are the key properties of 4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid?
4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid has a molecular weight of 246.22 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid is sourced from PubChem (CID 95732758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).