(7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone

C18H20Cl2N2O2 — CID 54280145

IUPAC(7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone
SMILESCCn1ncc(C(=O)c2ccc3c(c2C)C(Cl)C(Cl)CC3)c1OC
InChIInChI=1S/C18H20Cl2N2O2/c1-4-22-18(24-3)13(9-21-22)17(23)12-7-5-11-6-8-14(19)16(20)15(11)10(12)2/h5,7,9,14,16H,4,6,8H2,1-3H3
InChIKeyRQGCLDCYJKCHML-UHFFFAOYSA-N
MW367.28 g/mol
LogP4.28
Rot. Bonds4

About (7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone

(7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone (PubChem CID 54280145) has the molecular formula C18H20Cl2N2O2 and a molecular weight of 367.28 g/mol. Its IUPAC name is (7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone.

Molecular Properties

Compound Name(7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone
PubChem CID54280145
Molecular FormulaC18H20Cl2N2O2
Molecular Weight367.28 g/mol
Exact Mass366.09
IUPAC Name(7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone
SMILESCCn1ncc(C(=O)c2ccc3c(c2C)C(Cl)C(Cl)CC3)c1OC
InChIInChI=1S/C18H20Cl2N2O2/c1-4-22-18(24-3)13(9-21-22)17(23)12-7-5-11-6-8-14(19)16(20)15(11)10(12)2/h5,7,9,14,16H,4,6,8H2,1-3H3
InChIKeyRQGCLDCYJKCHML-UHFFFAOYSA-N
XLogP4.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[8-(dimethylamino)-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-(1-ethyl-5-methoxypyrazol-4-yl)methanone
CID 54231227
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate
CID 54540362
(1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54498997
1-ethyl-5-methoxypyrazole-4-carboxamide
CID 135349343
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 15278477
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate
CID 54563699
[4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate
CID 19693790
[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 23363321
[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate
CID 23363319
(2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate
CID 22118399
[5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54352881
(5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54488779

Frequently Asked Questions

What is the IUPAC name of (7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone?
The IUPAC name of (7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone (CID 54280145) is (7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone.
What is the SMILES notation for (7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone?
The canonical SMILES for (7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone is CCn1ncc(C(=O)c2ccc3c(c2C)C(Cl)C(Cl)CC3)c1OC.
What is the InChIKey of (7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone?
The InChIKey is RQGCLDCYJKCHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2/c1-4-22-18(24-3)13(9-21-22)17(23)12-7-5-11-6-8-14(19)16(20)15(11)10(12)2/h5,7,9,14,16H,4,6,8H2,1-3H3.
What are the key properties of (7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone?
(7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone has a molecular weight of 367.28 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone is sourced from PubChem (CID 54280145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).