4-pyrazol-1-ylbenzoate

C10H7N2O2- — CID 5158283

IUPAC4-pyrazol-1-ylbenzoate
SMILESO=C([O-])c1ccc(-n2cccn2)cc1
InChIInChI=1S/C10H8N2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H,(H,13,14)/p-1
InChIKeyXOEKYPIBVOGCDG-UHFFFAOYSA-M
MW187.18 g/mol
LogP0.24
Rot. Bonds2

About 4-pyrazol-1-ylbenzoate

4-pyrazol-1-ylbenzoate (PubChem CID 5158283) has the molecular formula C10H7N2O2- and a molecular weight of 187.18 g/mol. Its IUPAC name is 4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Name4-pyrazol-1-ylbenzoate
PubChem CID5158283
Molecular FormulaC10H7N2O2-
Molecular Weight187.18 g/mol
Exact Mass187.05
IUPAC Name4-pyrazol-1-ylbenzoate
SMILESO=C([O-])c1ccc(-n2cccn2)cc1
InChIInChI=1S/C10H8N2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H,(H,13,14)/p-1
InChIKeyXOEKYPIBVOGCDG-UHFFFAOYSA-M
XLogP0.24
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.18
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxyazetidin-1-yl)-(4-pyrazol-1-ylphenyl)methanone
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4-pyrazol-1-yl-N-pyridin-4-ylbenzamide
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4-(4-pyrazol-1-ylbenzoyl)piperazine-2,6-dione
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piperazin-1-yl-(4-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 119401221
potassium 2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate
CID 67388986
N-prop-2-ynyl-4-pyrazol-1-ylbenzamide
CID 30601389
1-(4-bromophenyl)pyrazole
CID 10443564
N-(1H-imidazol-2-yl)-4-pyrazol-1-ylbenzamide
CID 60968230
N-(1-hydroxypropan-2-yl)-4-pyrazol-1-ylbenzamide
CID 43418766
N-methyl-N-piperidin-4-yl-4-pyrazol-1-ylbenzamide;hydrochloride
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N-(6-methyl-2-pyridinyl)-4-pyrazol-1-ylbenzamide
CID 35505245

Frequently Asked Questions

What is the IUPAC name of 4-pyrazol-1-ylbenzoate?
The IUPAC name of 4-pyrazol-1-ylbenzoate (CID 5158283) is 4-pyrazol-1-ylbenzoate.
What is the SMILES notation for 4-pyrazol-1-ylbenzoate?
The canonical SMILES for 4-pyrazol-1-ylbenzoate is O=C([O-])c1ccc(-n2cccn2)cc1.
What is the InChIKey of 4-pyrazol-1-ylbenzoate?
The InChIKey is XOEKYPIBVOGCDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8N2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H,(H,13,14)/p-1.
What are the key properties of 4-pyrazol-1-ylbenzoate?
4-pyrazol-1-ylbenzoate has a molecular weight of 187.18 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 5158283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).