ethyl 1-benzyl-5-methylpyrazole-3-carboxylate

C14H16N2O2 — CID 2755348

IUPACethyl 1-benzyl-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2ccccc2)n1
InChIInChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeySKWMMSUYSUVJKJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.42
Rot. Bonds4

About ethyl 1-benzyl-5-methylpyrazole-3-carboxylate

ethyl 1-benzyl-5-methylpyrazole-3-carboxylate (PubChem CID 2755348) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 1-benzyl-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-methylpyrazole-3-carboxylate
PubChem CID2755348
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl 1-benzyl-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2ccccc2)n1
InChIInChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeySKWMMSUYSUVJKJ-UHFFFAOYSA-N
XLogP2.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-chlorobenzyl)-1H-pyrazole-3-carboxylate
CID 5295704
Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2744515
Ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
CID 2389332
ethyl 1-methyl-3-(3-toluidinocarbonyl)-1H-pyrazole-5-carboxylate
CID 843036
2-(3,5-dimethyl-1H-pyrazol-1-yl)cyclohexyl benzoate
CID 660944
1H-Pyrazole-3-carboxylic acid, 4-acetyl-5-methyl-1-phenyl-, ethyl ester
CID 830638
methyl 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzenecarboxylate
CID 1485771
2-(4-chlorophenyl)-2-oxoethyl 1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
CID 2810161
ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)-1H-pyrazole-3-carboxylate
CID 1237112
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-methylpyrazole-3-carboxylate (CID 2755348) is ethyl 1-benzyl-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(Cc2ccccc2)n1.
What is the InChIKey of ethyl 1-benzyl-5-methylpyrazole-3-carboxylate?
The InChIKey is SKWMMSUYSUVJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 1-benzyl-5-methylpyrazole-3-carboxylate?
ethyl 1-benzyl-5-methylpyrazole-3-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 2755348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).