2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one

C20H26N2O2 — CID 54182432

IUPAC2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one
SMILESCc1cc(C(=O)c2c(C)[nH]n(C)c2=O)c(C)c2c1CCCC2(C)C
InChIInChI=1S/C20H26N2O2/c1-11-10-15(18(23)16-13(3)21-22(6)19(16)24)12(2)17-14(11)8-7-9-20(17,4)5/h10,21H,7-9H2,1-6H3
InChIKeyFIQLBFFFNYAIRR-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.48
Rot. Bonds2

About 2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one

2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one (PubChem CID 54182432) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one
PubChem CID54182432
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one
SMILESCc1cc(C(=O)c2c(C)[nH]n(C)c2=O)c(C)c2c1CCCC2(C)C
InChIInChI=1S/C20H26N2O2/c1-11-10-15(18(23)16-13(3)21-22(6)19(16)24)12(2)17-14(11)8-7-9-20(17,4)5/h10,21H,7-9H2,1-6H3
InChIKeyFIQLBFFFNYAIRR-UHFFFAOYSA-N
XLogP3.48
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one (CID 54182432) is 2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one is Cc1cc(C(=O)c2c(C)[nH]n(C)c2=O)c(C)c2c1CCCC2(C)C.
What is the InChIKey of 2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one?
The InChIKey is FIQLBFFFNYAIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-11-10-15(18(23)16-13(3)21-22(6)19(16)24)12(2)17-14(11)8-7-9-20(17,4)5/h10,21H,7-9H2,1-6H3.
What are the key properties of 2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one?
2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one has a molecular weight of 326.44 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one is sourced from PubChem (CID 54182432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).