(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide

C23H31N3O — CID 125037389

IUPAC(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide
SMILESCc1cc(C)n(C[C@H](C)C(=O)N[C@H]2[C@@H]3CCCC[C@H]3[C@@H]2c2ccccc2)n1
InChIInChI=1S/C23H31N3O/c1-15(14-26-17(3)13-16(2)25-26)23(27)24-22-20-12-8-7-11-19(20)21(22)18-9-5-4-6-10-18/h4-6,9-10,13,15,19-22H,7-8,11-12,14H2,1-3H3,(H,24,27)/t15-,19+,20+,21-,22-/m0/s1
InChIKeyQZIWBCHUTHBEAT-MCBQPRCJSA-N
MW365.52 g/mol
LogP4.22
Rot. Bonds5

About (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide

(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide (PubChem CID 125037389) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide
PubChem CID125037389
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide
SMILESCc1cc(C)n(C[C@H](C)C(=O)N[C@H]2[C@@H]3CCCC[C@H]3[C@@H]2c2ccccc2)n1
InChIInChI=1S/C23H31N3O/c1-15(14-26-17(3)13-16(2)25-26)23(27)24-22-20-12-8-7-11-19(20)21(22)18-9-5-4-6-10-18/h4-6,9-10,13,15,19-22H,7-8,11-12,14H2,1-3H3,(H,24,27)/t15-,19+,20+,21-,22-/m0/s1
InChIKeyQZIWBCHUTHBEAT-MCBQPRCJSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide?
The IUPAC name of (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide (CID 125037389) is (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide.
What is the SMILES notation for (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide?
The canonical SMILES for (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide is Cc1cc(C)n(C[C@H](C)C(=O)N[C@H]2[C@@H]3CCCC[C@H]3[C@@H]2c2ccccc2)n1.
What is the InChIKey of (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide?
The InChIKey is QZIWBCHUTHBEAT-MCBQPRCJSA-N. The full InChI is InChI=1S/C23H31N3O/c1-15(14-26-17(3)13-16(2)25-26)23(27)24-22-20-12-8-7-11-19(20)21(22)18-9-5-4-6-10-18/h4-6,9-10,13,15,19-22H,7-8,11-12,14H2,1-3H3,(H,24,27)/t15-,19+,20+,21-,22-/m0/s1.
What are the key properties of (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide?
(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide has a molecular weight of 365.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide is sourced from PubChem (CID 125037389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).