1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide

C27H31N3O3S — CID 55508940

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C27H31N3O3S/c1-26(2)22-14-15-27(26,24(31)16-22)19-34(32,33)29(3)17-21-18-30(23-12-8-5-9-13-23)28-25(21)20-10-6-4-7-11-20/h4-13,18,22H,14-17,19H2,1-3H3
InChIKeyXYLOLRBDFSRHJC-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.70
Rot. Bonds7

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide (PubChem CID 55508940) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide
PubChem CID55508940
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C27H31N3O3S/c1-26(2)22-14-15-27(26,24(31)16-22)19-34(32,33)29(3)17-21-18-30(23-12-8-5-9-13-23)28-25(21)20-10-6-4-7-11-20/h4-13,18,22H,14-17,19H2,1-3H3
InChIKeyXYLOLRBDFSRHJC-UHFFFAOYSA-N
XLogP4.70
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide (CID 55508940) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide is CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide?
The InChIKey is XYLOLRBDFSRHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-26(2)22-14-15-27(26,24(31)16-22)19-34(32,33)29(3)17-21-18-30(23-12-8-5-9-13-23)28-25(21)20-10-6-4-7-11-20/h4-13,18,22H,14-17,19H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide has a molecular weight of 477.63 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 55508940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).