3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal

C17H19N3O2 — CID 54101644

IUPAC3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal
SMILESCn1nc(CO)cc1C1c2ccccc2CCN1C=CC=O
InChIInChI=1S/C17H19N3O2/c1-19-16(11-14(12-22)18-19)17-15-6-3-2-5-13(15)7-9-20(17)8-4-10-21/h2-6,8,10-11,17,22H,7,9,12H2,1H3
InChIKeyNAWWINWWGMMFLH-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.57
Rot. Bonds4

About 3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal

3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal (PubChem CID 54101644) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal.

Molecular Properties

Compound Name3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal
PubChem CID54101644
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal
SMILESCn1nc(CO)cc1C1c2ccccc2CCN1C=CC=O
InChIInChI=1S/C17H19N3O2/c1-19-16(11-14(12-22)18-19)17-15-6-3-2-5-13(15)7-9-20(17)8-4-10-21/h2-6,8,10-11,17,22H,7,9,12H2,1H3
InChIKeyNAWWINWWGMMFLH-UHFFFAOYSA-N
XLogP1.57
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal
CID 54113380
3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
CID 54419181
3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
CID 54310481
1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 12786685
1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 13117673
(5-cyclobutyl-1-methylpyrazol-3-yl)methanol
CID 164719502
2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 97282823
1-(4-chloro-2-pyridinyl)-2-prop-1-enyl-3,4-dihydro-1H-isoquinoline
CID 140994493
[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanol
CID 139381518
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]formamide
CID 23333330
(E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
CID 23299685
1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 175419602

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal?
The IUPAC name of 3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal (CID 54101644) is 3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal.
What is the SMILES notation for 3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal?
The canonical SMILES for 3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal is Cn1nc(CO)cc1C1c2ccccc2CCN1C=CC=O.
What is the InChIKey of 3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal?
The InChIKey is NAWWINWWGMMFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-19-16(11-14(12-22)18-19)17-15-6-3-2-5-13(15)7-9-20(17)8-4-10-21/h2-6,8,10-11,17,22H,7,9,12H2,1H3.
What are the key properties of 3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal?
3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal has a molecular weight of 297.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal is sourced from PubChem (CID 54101644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).