[1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate

C27H36N2O3 — CID 54162815

IUPAC[1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OC(=O)C2CCCCC2)c(C)c2c1CCCC2(C)C
InChIInChI=1S/C27H36N2O3/c1-16-15-21(17(2)23-20(16)13-10-14-27(23,4)5)24(30)22-18(3)28-29(6)25(22)32-26(31)19-11-8-7-9-12-19/h15,19H,7-14H2,1-6H3
InChIKeyOPPMIIHXBZCHJT-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.68
Rot. Bonds4

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

[1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate (PubChem CID 54162815) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is [1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate
PubChem CID54162815
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name[1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OC(=O)C2CCCCC2)c(C)c2c1CCCC2(C)C
InChIInChI=1S/C27H36N2O3/c1-16-15-21(17(2)23-20(16)13-10-14-27(23,4)5)24(30)22-18(3)28-29(6)25(22)32-26(31)19-11-8-7-9-12-19/h15,19H,7-14H2,1-6H3
InChIKeyOPPMIIHXBZCHJT-UHFFFAOYSA-N
XLogP5.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate?
The IUPAC name of [1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate (CID 54162815) is [1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate.
What is the SMILES notation for [1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate?
The canonical SMILES for [1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate is Cc1cc(C(=O)c2c(C)nn(C)c2OC(=O)C2CCCCC2)c(C)c2c1CCCC2(C)C.
What is the InChIKey of [1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate?
The InChIKey is OPPMIIHXBZCHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-16-15-21(17(2)23-20(16)13-10-14-27(23,4)5)24(30)22-18(3)28-29(6)25(22)32-26(31)19-11-8-7-9-12-19/h15,19H,7-14H2,1-6H3.
What are the key properties of [1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate?
[1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate has a molecular weight of 436.60 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate is sourced from PubChem (CID 54162815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).