ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate

C16H20N2O2 — CID 60768852

IUPACethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccccc2)c1C(C)C
InChIInChI=1S/C16H20N2O2/c1-4-20-16(19)14-10-17-18(15(14)12(2)3)11-13-8-6-5-7-9-13/h5-10,12H,4,11H2,1-3H3
InChIKeyDYOKNMREDGHBPH-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.23
Rot. Bonds5

About ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate

ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate (PubChem CID 60768852) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
PubChem CID60768852
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccccc2)c1C(C)C
InChIInChI=1S/C16H20N2O2/c1-4-20-16(19)14-10-17-18(15(14)12(2)3)11-13-8-6-5-7-9-13/h5-10,12H,4,11H2,1-3H3
InChIKeyDYOKNMREDGHBPH-UHFFFAOYSA-N
XLogP3.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
ethyl 1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazole-4-carboxylate
CID 55173850
ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 11198830
ethyl 1-benzyl-6-oxopyridazine-4-carboxylate
CID 118938057
1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazole-4-carboxylic acid
CID 55171648
ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate
CID 88945946
ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 778101
ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 55175786
ethane;ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 144730846
ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate
CID 68710134
ethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
CID 68899241

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate (CID 60768852) is ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccccc2)c1C(C)C.
What is the InChIKey of ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is DYOKNMREDGHBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-20-16(19)14-10-17-18(15(14)12(2)3)11-13-8-6-5-7-9-13/h5-10,12H,4,11H2,1-3H3.
What are the key properties of ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate?
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 60768852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).