[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate

C19H22N2O2 — CID 98787026

IUPAC[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate
SMILESO=C(OC[C@H]1C[C@H]2CC[C@H]1C2)[C@H](c1ccccc1)n1cccn1
InChIInChI=1S/C19H22N2O2/c22-19(23-13-17-12-14-7-8-16(17)11-14)18(21-10-4-9-20-21)15-5-2-1-3-6-15/h1-6,9-10,14,16-18H,7-8,11-13H2/t14-,16-,17+,18-/m0/s1
InChIKeyBPBVHCHPDFNBIB-OWLYRPNTSA-N
MW310.40 g/mol
LogP3.45
Rot. Bonds5

About [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate

[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate (PubChem CID 98787026) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate.

Molecular Properties

Compound Name[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate
PubChem CID98787026
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate
SMILESO=C(OC[C@H]1C[C@H]2CC[C@H]1C2)[C@H](c1ccccc1)n1cccn1
InChIInChI=1S/C19H22N2O2/c22-19(23-13-17-12-14-7-8-16(17)11-14)18(21-10-4-9-20-21)15-5-2-1-3-6-15/h1-6,9-10,14,16-18H,7-8,11-13H2/t14-,16-,17+,18-/m0/s1
InChIKeyBPBVHCHPDFNBIB-OWLYRPNTSA-N
XLogP3.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate?
The IUPAC name of [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate (CID 98787026) is [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate.
What is the SMILES notation for [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate?
The canonical SMILES for [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate is O=C(OC[C@H]1C[C@H]2CC[C@H]1C2)[C@H](c1ccccc1)n1cccn1.
What is the InChIKey of [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate?
The InChIKey is BPBVHCHPDFNBIB-OWLYRPNTSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-19(23-13-17-12-14-7-8-16(17)11-14)18(21-10-4-9-20-21)15-5-2-1-3-6-15/h1-6,9-10,14,16-18H,7-8,11-13H2/t14-,16-,17+,18-/m0/s1.
What are the key properties of [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate?
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate has a molecular weight of 310.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl (2S)-2-phenyl-2-pyrazol-1-ylacetate is sourced from PubChem (CID 98787026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).