N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide

C22H21N3O2 — CID 167921002

IUPACN-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C22H21N3O2/c26-22(23-19-13-17-11-12-21(19)27-17)20-14-18(15-7-3-1-4-8-15)24-25(20)16-9-5-2-6-10-16/h1-10,14,17,19,21H,11-13H2,(H,23,26)/t17-,19-,21+/m1/s1
InChIKeyMHEHJXHUBHDSBV-QFUCXCTJSA-N
MW359.43 g/mol
LogP3.59
Rot. Bonds4

About N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide

N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide (PubChem CID 167921002) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide
PubChem CID167921002
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC NameN-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C22H21N3O2/c26-22(23-19-13-17-11-12-21(19)27-17)20-14-18(15-7-3-1-4-8-15)24-25(20)16-9-5-2-6-10-16/h1-10,14,17,19,21H,11-13H2,(H,23,26)/t17-,19-,21+/m1/s1
InChIKeyMHEHJXHUBHDSBV-QFUCXCTJSA-N
XLogP3.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide with MolForge

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Related Compounds

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N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-diphenylpyrazole-5-carboxamide
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CID 98297172
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cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide (CID 167921002) is N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide?
The InChIKey is MHEHJXHUBHDSBV-QFUCXCTJSA-N. The full InChI is InChI=1S/C22H21N3O2/c26-22(23-19-13-17-11-12-21(19)27-17)20-14-18(15-7-3-1-4-8-15)24-25(20)16-9-5-2-6-10-16/h1-10,14,17,19,21H,11-13H2,(H,23,26)/t17-,19-,21+/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide?
N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-diphenylpyrazole-5-carboxamide is sourced from PubChem (CID 167921002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).