2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide

C16H16ClN3O2 — CID 156608627

IUPAC2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide
SMILESO=C(NC1CC2OCCC12)c1cc(-n2cccn2)ccc1Cl
InChIInChI=1S/C16H16ClN3O2/c17-13-3-2-10(20-6-1-5-18-20)8-12(13)16(21)19-14-9-15-11(14)4-7-22-15/h1-3,5-6,8,11,14-15H,4,7,9H2,(H,19,21)
InChIKeyBQHXNHZAGWCRGL-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.43
Rot. Bonds3

About 2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide

2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide (PubChem CID 156608627) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide
PubChem CID156608627
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide
SMILESO=C(NC1CC2OCCC12)c1cc(-n2cccn2)ccc1Cl
InChIInChI=1S/C16H16ClN3O2/c17-13-3-2-10(20-6-1-5-18-20)8-12(13)16(21)19-14-9-15-11(14)4-7-22-15/h1-3,5-6,8,11,14-15H,4,7,9H2,(H,19,21)
InChIKeyBQHXNHZAGWCRGL-UHFFFAOYSA-N
XLogP2.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(oxan-4-yl)-5-pyrazol-1-ylbenzamide
CID 119060260
methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate
CID 50956226
2,4-dimethyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 133268115
(2R,3S)-3-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]oxolane-2-carboxylic acid
CID 138032469
N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide
CID 91780019
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide
CID 155912648
2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide
CID 131924324
4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide
CID 91791984
2-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-5-pyrazol-1-ylbenzamide
CID 77078809
1-(3,4-dichlorophenyl)pyrazole
CID 20572459
2-chloro-N-[1-(methylcarbamoyl)cyclohexyl]-5-pyrazol-1-ylbenzamide
CID 77095745
2-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpyridine-3-carboxamide
CID 133265545

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide?
The IUPAC name of 2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide (CID 156608627) is 2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide.
What is the SMILES notation for 2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide?
The canonical SMILES for 2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide is O=C(NC1CC2OCCC12)c1cc(-n2cccn2)ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide?
The InChIKey is BQHXNHZAGWCRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c17-13-3-2-10(20-6-1-5-18-20)8-12(13)16(21)19-14-9-15-11(14)4-7-22-15/h1-3,5-6,8,11,14-15H,4,7,9H2,(H,19,21).
What are the key properties of 2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide?
2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide has a molecular weight of 317.78 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-oxabicyclo[3.2.0]heptan-6-yl)-5-pyrazol-1-ylbenzamide is sourced from PubChem (CID 156608627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).