[1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide

C27H32N2O4S — CID 91570911

IUPAC[1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide
SMILESCCn1ncc(C(=O)c2cc(C)c3c(c2C)C(C)(C)CCC3)c1Oc1ccc(C)cc1.O=S=O
InChIInChI=1S/C27H32N2O2.O2S/c1-7-29-26(31-20-12-10-17(2)11-13-20)23(16-28-29)25(30)22-15-18(3)21-9-8-14-27(5,6)24(21)19(22)4;1-3-2/h10-13,15-16H,7-9,14H2,1-6H3;
InChIKeyYNTBXFZVZAIRST-UHFFFAOYSA-N
MW480.63 g/mol
LogP5.80
Rot. Bonds5

About [1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide

[1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide (PubChem CID 91570911) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is [1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide.

Molecular Properties

Compound Name[1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide
PubChem CID91570911
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name[1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide
SMILESCCn1ncc(C(=O)c2cc(C)c3c(c2C)C(C)(C)CCC3)c1Oc1ccc(C)cc1.O=S=O
InChIInChI=1S/C27H32N2O2.O2S/c1-7-29-26(31-20-12-10-17(2)11-13-20)23(16-28-29)25(30)22-15-18(3)21-9-8-14-27(5,6)24(21)19(22)4;1-3-2/h10-13,15-16H,7-9,14H2,1-6H3;
InChIKeyYNTBXFZVZAIRST-UHFFFAOYSA-N
XLogP5.80
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54208470
[4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen
CID 158390266
[1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate
CID 54162815
(1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54498997
[1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 59125839
methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate
CID 54148444
2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide
CID 54154298
[1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 54372596
[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate
CID 54158764
[8-(dimethylamino)-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-(1-ethyl-5-methoxypyrazol-4-yl)methanone
CID 54231227
(5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54488779
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 15278477

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide?
The IUPAC name of [1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide (CID 91570911) is [1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide.
What is the SMILES notation for [1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide?
The canonical SMILES for [1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide is CCn1ncc(C(=O)c2cc(C)c3c(c2C)C(C)(C)CCC3)c1Oc1ccc(C)cc1.O=S=O.
What is the InChIKey of [1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide?
The InChIKey is YNTBXFZVZAIRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2.O2S/c1-7-29-26(31-20-12-10-17(2)11-13-20)23(16-28-29)25(30)22-15-18(3)21-9-8-14-27(5,6)24(21)19(22)4;1-3-2/h10-13,15-16H,7-9,14H2,1-6H3;.
What are the key properties of [1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide?
[1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide has a molecular weight of 480.63 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide is sourced from PubChem (CID 91570911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).