ethyl 4-(1H-pyrazol-4-yl)benzoate

C12H12N2O2 — CID 121435985

IUPACethyl 4-(1H-pyrazol-4-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)10-5-3-9(4-6-10)11-7-13-14-8-11/h3-8H,2H2,1H3,(H,13,14)
InChIKeyQXGVEVYOWSXJTR-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.25
Rot. Bonds3

About ethyl 4-(1H-pyrazol-4-yl)benzoate

ethyl 4-(1H-pyrazol-4-yl)benzoate (PubChem CID 121435985) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl 4-(1H-pyrazol-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1H-pyrazol-4-yl)benzoate
PubChem CID121435985
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Nameethyl 4-(1H-pyrazol-4-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)10-5-3-9(4-6-10)11-7-13-14-8-11/h3-8H,2H2,1H3,(H,13,14)
InChIKeyQXGVEVYOWSXJTR-UHFFFAOYSA-N
XLogP2.25
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-ethyl-4-(1H-pyrazol-4-yl)benzamide
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ethyl 4-(4-trimethylsilylphenyl)benzoate
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ethane;ethyl 4-methylbenzoate
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ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate
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ethyl 4-(5-hydroxy-2-pyridinyl)benzoate
CID 53229560
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole-2-carboxylate
CID 136924736

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-pyrazol-4-yl)benzoate?
The IUPAC name of ethyl 4-(1H-pyrazol-4-yl)benzoate (CID 121435985) is ethyl 4-(1H-pyrazol-4-yl)benzoate.
What is the SMILES notation for ethyl 4-(1H-pyrazol-4-yl)benzoate?
The canonical SMILES for ethyl 4-(1H-pyrazol-4-yl)benzoate is CCOC(=O)c1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of ethyl 4-(1H-pyrazol-4-yl)benzoate?
The InChIKey is QXGVEVYOWSXJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-16-12(15)10-5-3-9(4-6-10)11-7-13-14-8-11/h3-8H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 4-(1H-pyrazol-4-yl)benzoate?
ethyl 4-(1H-pyrazol-4-yl)benzoate has a molecular weight of 216.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-pyrazol-4-yl)benzoate is sourced from PubChem (CID 121435985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).