ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate

C14H16N2O2 — CID 50883494

IUPACethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2nc(C)cc2C)c1
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)12-6-5-7-13(9-12)16-11(3)8-10(2)15-16/h5-9H,4H2,1-3H3
InChIKeyOWQSIQJXBTVTTR-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.67
Rot. Bonds3

About ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate

ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 50883494) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID50883494
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2nc(C)cc2C)c1
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)12-6-5-7-13(9-12)16-11(3)8-10(2)15-16/h5-9H,4H2,1-3H3
InChIKeyOWQSIQJXBTVTTR-UHFFFAOYSA-N
XLogP2.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 58656859
CID 58656859
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912
methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate
CID 156788382
ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50884704
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]ethanimine
CID 59894352
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
ethyl 3-acetylbenzoate
CID 11298463
prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50887443
[2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588675

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate (CID 50883494) is ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate is CCOC(=O)c1cccc(-n2nc(C)cc2C)c1.
What is the InChIKey of ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is OWQSIQJXBTVTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-18-14(17)12-6-5-7-13(9-12)16-11(3)8-10(2)15-16/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate?
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 244.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 50883494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).