N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide

C16H17N3O2 — CID 164640979

IUPACN-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2OCC[C@@H]12)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C16H17N3O2/c20-16(18-13-8-14-11(13)6-7-21-14)12-9-17-19-15(12)10-4-2-1-3-5-10/h1-5,9,11,13-14H,6-8H2,(H,17,19)(H,18,20)/t11-,13+,14+/m0/s1
InChIKeyRMGJVDAVURAEHH-IACUBPJLSA-N
MW283.33 g/mol
LogP1.98
Rot. Bonds3

About N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide

N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide (PubChem CID 164640979) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide
PubChem CID164640979
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2OCC[C@@H]12)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C16H17N3O2/c20-16(18-13-8-14-11(13)6-7-21-14)12-9-17-19-15(12)10-4-2-1-3-5-10/h1-5,9,11,13-14H,6-8H2,(H,17,19)(H,18,20)/t11-,13+,14+/m0/s1
InChIKeyRMGJVDAVURAEHH-IACUBPJLSA-N
XLogP1.98
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide (CID 164640979) is N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide is O=C(N[C@@H]1C[C@H]2OCC[C@@H]12)c1cn[nH]c1-c1ccccc1.
What is the InChIKey of N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide?
The InChIKey is RMGJVDAVURAEHH-IACUBPJLSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-16(18-13-8-14-11(13)6-7-21-14)12-9-17-19-15(12)10-4-2-1-3-5-10/h1-5,9,11,13-14H,6-8H2,(H,17,19)(H,18,20)/t11-,13+,14+/m0/s1.
What are the key properties of N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide?
N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 164640979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).