[(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate

C16H21N3O2 — CID 97096050

IUPAC[(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate
SMILESCCC(CC)n1ccc(C(=O)O[C@@H](C)c2ccccn2)n1
InChIInChI=1S/C16H21N3O2/c1-4-13(5-2)19-11-9-15(18-19)16(20)21-12(3)14-8-6-7-10-17-14/h6-13H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyRCGDILYAZCALRE-LBPRGKRZSA-N
MW287.36 g/mol
LogP3.56
Rot. Bonds6

About [(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate

[(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate (PubChem CID 97096050) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate
PubChem CID97096050
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name[(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate
SMILESCCC(CC)n1ccc(C(=O)O[C@@H](C)c2ccccn2)n1
InChIInChI=1S/C16H21N3O2/c1-4-13(5-2)19-11-9-15(18-19)16(20)21-12(3)14-8-6-7-10-17-14/h6-13H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyRCGDILYAZCALRE-LBPRGKRZSA-N
XLogP3.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate?
The IUPAC name of [(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate (CID 97096050) is [(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate.
What is the SMILES notation for [(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate?
The canonical SMILES for [(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate is CCC(CC)n1ccc(C(=O)O[C@@H](C)c2ccccn2)n1.
What is the InChIKey of [(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate?
The InChIKey is RCGDILYAZCALRE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-13(5-2)19-11-9-15(18-19)16(20)21-12(3)14-8-6-7-10-17-14/h6-13H,4-5H2,1-3H3/t12-/m0/s1.
What are the key properties of [(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate?
[(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-2-ylethyl] 1-pentan-3-ylpyrazole-3-carboxylate is sourced from PubChem (CID 97096050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).