[5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C19H21ClN4O — CID 173476201

IUPAC[5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESC=Cn1nc(C(=O)N2CC(C)c3ccccc3C2C)cc1N=CCCl
InChIInChI=1S/C19H21ClN4O/c1-4-24-18(21-10-9-20)11-17(22-24)19(25)23-12-13(2)15-7-5-6-8-16(15)14(23)3/h4-8,10-11,13-14H,1,9,12H2,2-3H3
InChIKeyKXIOZIWJPXNIHH-UHFFFAOYSA-N
MW356.86 g/mol
LogP4.25
Rot. Bonds4

About [5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 173476201) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is [5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID173476201
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name[5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESC=Cn1nc(C(=O)N2CC(C)c3ccccc3C2C)cc1N=CCCl
InChIInChI=1S/C19H21ClN4O/c1-4-24-18(21-10-9-20)11-17(22-24)19(25)23-12-13(2)15-7-5-6-8-16(15)14(23)3/h4-8,10-11,13-14H,1,9,12H2,2-3H3
InChIKeyKXIOZIWJPXNIHH-UHFFFAOYSA-N
XLogP4.25
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58416395
[4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone
CID 171489190
1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 166406899
(6-chloro-4-methoxypyrazolo[1,5-a]pyridin-2-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 68801742
(5-cyclopropyl-6-methylpyridazin-3-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 146596366
(7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;ethene
CID 145178774
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
CID 102786620
1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide
CID 173111945
fluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143893499
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone
CID 72840034
1-benzofuran-2-yl-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102787419
(6-chloropyrazolo[1,5-a]pyridin-2-yl)-[5-(diethylamino)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 68801749

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 173476201) is [5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is C=Cn1nc(C(=O)N2CC(C)c3ccccc3C2C)cc1N=CCCl.
What is the InChIKey of [5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is KXIOZIWJPXNIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-4-24-18(21-10-9-20)11-17(22-24)19(25)23-12-13(2)15-7-5-6-8-16(15)14(23)3/h4-8,10-11,13-14H,1,9,12H2,2-3H3.
What are the key properties of [5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 356.86 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 173476201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).