(4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C14H14ClN3O — CID 728261

IUPAC(4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCn1cc(Cl)c(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C14H14ClN3O/c1-17-9-12(15)13(16-17)14(19)18-7-6-10-4-2-3-5-11(10)8-18/h2-5,9H,6-8H2,1H3
InChIKeyIVBICFUXKMZLKZ-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.27
Rot. Bonds1

About (4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

(4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 728261) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID728261
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name(4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCn1cc(Cl)c(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C14H14ClN3O/c1-17-9-12(15)13(16-17)14(19)18-7-6-10-4-2-3-5-11(10)8-18/h2-5,9H,6-8H2,1H3
InChIKeyIVBICFUXKMZLKZ-UHFFFAOYSA-N
XLogP2.27
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 5087204
2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53088661
(3-chloro-6-hydrazinyl-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 62248839
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
CID 110691665
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one
CID 42443203
(5-aminothiadiazol-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 117214807
3,4-dihydro-1H-isoquinolin-2-yl-(4,5-dimethyl-1,2-oxazol-3-yl)methanone
CID 110852365
(4-chloro-1-methylpyrazol-3-yl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279147
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107020838
3,4-dihydro-1H-isoquinolin-2-yl-(3-fluoro-2-pyridinyl)methanone
CID 110474832
[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109096664

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 728261) is (4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cn1cc(Cl)c(C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of (4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is IVBICFUXKMZLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-17-9-12(15)13(16-17)14(19)18-7-6-10-4-2-3-5-11(10)8-18/h2-5,9H,6-8H2,1H3.
What are the key properties of (4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 275.74 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 728261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).