N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide

C23H31N3O — CID 110216223

IUPACN-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)N[C@H]2C3CCCCC3[C@@H]2c2ccccc2)c(C)c1C
InChIInChI=1S/C23H31N3O/c1-15-16(2)25-26(17(15)3)14-13-21(27)24-23-20-12-8-7-11-19(20)22(23)18-9-5-4-6-10-18/h4-6,9-10,19-20,22-23H,7-8,11-14H2,1-3H3,(H,24,27)/t19?,20?,22-,23-/m0/s1
InChIKeyUSNVHTQNRMTAQB-AEDUHMMZSA-N
MW365.52 g/mol
LogP4.29
Rot. Bonds5

About N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide

N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide (PubChem CID 110216223) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
PubChem CID110216223
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC NameN-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)N[C@H]2C3CCCCC3[C@@H]2c2ccccc2)c(C)c1C
InChIInChI=1S/C23H31N3O/c1-15-16(2)25-26(17(15)3)14-13-21(27)24-23-20-12-8-7-11-19(20)22(23)18-9-5-4-6-10-18/h4-6,9-10,19-20,22-23H,7-8,11-14H2,1-3H3,(H,24,27)/t19?,20?,22-,23-/m0/s1
InChIKeyUSNVHTQNRMTAQB-AEDUHMMZSA-N
XLogP4.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide (CID 110216223) is N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide is Cc1nn(CCC(=O)N[C@H]2C3CCCCC3[C@@H]2c2ccccc2)c(C)c1C.
What is the InChIKey of N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
The InChIKey is USNVHTQNRMTAQB-AEDUHMMZSA-N. The full InChI is InChI=1S/C23H31N3O/c1-15-16(2)25-26(17(15)3)14-13-21(27)24-23-20-12-8-7-11-19(20)22(23)18-9-5-4-6-10-18/h4-6,9-10,19-20,22-23H,7-8,11-14H2,1-3H3,(H,24,27)/t19?,20?,22-,23-/m0/s1.
What are the key properties of N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide has a molecular weight of 365.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 110216223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).