[(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate

C19H17ClN2O2 — CID 166359167

IUPAC[(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate
SMILESC[C@H](OC(=O)c1cnn(Cc2ccccc2)c1Cl)c1ccccc1
InChIInChI=1S/C19H17ClN2O2/c1-14(16-10-6-3-7-11-16)24-19(23)17-12-21-22(18(17)20)13-15-8-4-2-5-9-15/h2-12,14H,13H2,1H3/t14-/m0/s1
InChIKeyQXKJYEJGAAUIOY-AWEZNQCLSA-N
MW340.81 g/mol
LogP4.50
Rot. Bonds5

About [(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate

[(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate (PubChem CID 166359167) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate
PubChem CID166359167
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name[(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate
SMILESC[C@H](OC(=O)c1cnn(Cc2ccccc2)c1Cl)c1ccccc1
InChIInChI=1S/C19H17ClN2O2/c1-14(16-10-6-3-7-11-16)24-19(23)17-12-21-22(18(17)20)13-15-8-4-2-5-9-15/h2-12,14H,13H2,1H3/t14-/m0/s1
InChIKeyQXKJYEJGAAUIOY-AWEZNQCLSA-N
XLogP4.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
1-chloroethyl 1-phenylethyl carbonate
CID 119090813
1-phenylethyl benzoate
CID 174857426
1-(1-benzyl-5-fluoropyrazol-4-yl)ethanone
CID 115030502
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
1,5-dibenzylpyrazole-4-carboxylic acid
CID 121436106
1-benzyl-5-fluoropyrazole-4-carboxylic acid
CID 115031839
5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid
CID 113373689
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119526949
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate?
The IUPAC name of [(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate (CID 166359167) is [(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate.
What is the SMILES notation for [(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate?
The canonical SMILES for [(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate is C[C@H](OC(=O)c1cnn(Cc2ccccc2)c1Cl)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate?
The InChIKey is QXKJYEJGAAUIOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-14(16-10-6-3-7-11-16)24-19(23)17-12-21-22(18(17)20)13-15-8-4-2-5-9-15/h2-12,14H,13H2,1H3/t14-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate?
[(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate has a molecular weight of 340.81 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate is sourced from PubChem (CID 166359167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).