(1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C15H23N3O2 — CID 98787494

IUPAC(1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCC[C@H](C)c1cc(NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)n[nH]1
InChIInChI=1S/C15H23N3O2/c1-3-4-9(2)12-8-14(18-17-12)16-15(19)11-7-10-5-6-13(11)20-10/h8-11,13H,3-7H2,1-2H3,(H2,16,17,18,19)/t9-,10+,11-,13+/m0/s1
InChIKeyHXEYRIXRZKREEG-SRRSOLGSSA-N
MW277.37 g/mol
LogP2.82
Rot. Bonds5

About (1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98787494) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98787494
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCC[C@H](C)c1cc(NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)n[nH]1
InChIInChI=1S/C15H23N3O2/c1-3-4-9(2)12-8-14(18-17-12)16-15(19)11-7-10-5-6-13(11)20-10/h8-11,13H,3-7H2,1-2H3,(H2,16,17,18,19)/t9-,10+,11-,13+/m0/s1
InChIKeyHXEYRIXRZKREEG-SRRSOLGSSA-N
XLogP2.82
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 98787494) is (1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CCC[C@H](C)c1cc(NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)n[nH]1.
What is the InChIKey of (1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is HXEYRIXRZKREEG-SRRSOLGSSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-4-9(2)12-8-14(18-17-12)16-15(19)11-7-10-5-6-13(11)20-10/h8-11,13H,3-7H2,1-2H3,(H2,16,17,18,19)/t9-,10+,11-,13+/m0/s1.
What are the key properties of (1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 277.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98787494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).