[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

C22H23N3O — CID 37100545

IUPAC[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1
InChIInChI=1S/C22H23N3O/c1-15-21(16(2)24(3)23-15)22(26)25-13-18-11-7-8-12-19(18)20(14-25)17-9-5-4-6-10-17/h4-12,20H,13-14H2,1-3H3/t20-/m0/s1
InChIKeyAYJVODMNEOGVTP-FQEVSTJZSA-N
MW345.45 g/mol
LogP3.82
Rot. Bonds2

About [(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 37100545) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is [(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID37100545
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1
InChIInChI=1S/C22H23N3O/c1-15-21(16(2)24(3)23-15)22(26)25-13-18-11-7-8-12-19(18)20(14-25)17-9-5-4-6-10-17/h4-12,20H,13-14H2,1-3H3/t20-/m0/s1
InChIKeyAYJVODMNEOGVTP-FQEVSTJZSA-N
XLogP3.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of [(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 37100545) is [(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1.
What is the InChIKey of [(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is AYJVODMNEOGVTP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O/c1-15-21(16(2)24(3)23-15)22(26)25-13-18-11-7-8-12-19(18)20(14-25)17-9-5-4-6-10-17/h4-12,20H,13-14H2,1-3H3/t20-/m0/s1.
What are the key properties of [(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 345.45 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 37100545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).