(1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C16H19N3O — CID 177360630

IUPAC(1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCc1c([C@@H]2CN(C=O)[C@H](C)c3ccccc32)cnn1C
InChIInChI=1S/C16H19N3O/c1-11-15(8-17-18(11)3)16-9-19(10-20)12(2)13-6-4-5-7-14(13)16/h4-8,10,12,16H,9H2,1-3H3/t12-,16-/m1/s1
InChIKeyRMCSFBDBXJFHIG-MLGOLLRUSA-N
MW269.35 g/mol
LogP2.39
Rot. Bonds2

About (1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 177360630) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID177360630
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCc1c([C@@H]2CN(C=O)[C@H](C)c3ccccc32)cnn1C
InChIInChI=1S/C16H19N3O/c1-11-15(8-17-18(11)3)16-9-19(10-20)12(2)13-6-4-5-7-14(13)16/h4-8,10,12,16H,9H2,1-3H3/t12-,16-/m1/s1
InChIKeyRMCSFBDBXJFHIG-MLGOLLRUSA-N
XLogP2.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 177360630) is (1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is Cc1c([C@@H]2CN(C=O)[C@H](C)c3ccccc32)cnn1C.
What is the InChIKey of (1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is RMCSFBDBXJFHIG-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H19N3O/c1-11-15(8-17-18(11)3)16-9-19(10-20)12(2)13-6-4-5-7-14(13)16/h4-8,10,12,16H,9H2,1-3H3/t12-,16-/m1/s1.
What are the key properties of (1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 269.35 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 177360630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).