N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide

C19H23N3O2 — CID 100899001

IUPACN-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide
SMILESCC1(C)[C@H](NC(=O)c2ccc(-n3cccn3)cc2)[C@@H]2CCCO[C@H]21
InChIInChI=1S/C19H23N3O2/c1-19(2)16(15-5-3-12-24-17(15)19)21-18(23)13-6-8-14(9-7-13)22-11-4-10-20-22/h4,6-11,15-17H,3,5,12H2,1-2H3,(H,21,23)/t15-,16+,17+/m0/s1
InChIKeySUCCHNAHCSJVKN-GVDBMIGSSA-N
MW325.41 g/mol
LogP2.81
Rot. Bonds3

About N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide

N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide (PubChem CID 100899001) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide
PubChem CID100899001
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC NameN-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide
SMILESCC1(C)[C@H](NC(=O)c2ccc(-n3cccn3)cc2)[C@@H]2CCCO[C@H]21
InChIInChI=1S/C19H23N3O2/c1-19(2)16(15-5-3-12-24-17(15)19)21-18(23)13-6-8-14(9-7-13)22-11-4-10-20-22/h4,6-11,15-17H,3,5,12H2,1-2H3,(H,21,23)/t15-,16+,17+/m0/s1
InChIKeySUCCHNAHCSJVKN-GVDBMIGSSA-N
XLogP2.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide (CID 100899001) is N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide is CC1(C)[C@H](NC(=O)c2ccc(-n3cccn3)cc2)[C@@H]2CCCO[C@H]21.
What is the InChIKey of N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide?
The InChIKey is SUCCHNAHCSJVKN-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-19(2)16(15-5-3-12-24-17(15)19)21-18(23)13-6-8-14(9-7-13)22-11-4-10-20-22/h4,6-11,15-17H,3,5,12H2,1-2H3,(H,21,23)/t15-,16+,17+/m0/s1.
What are the key properties of N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide?
N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide has a molecular weight of 325.41 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 100899001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).