2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione

C18H24N2O3 — CID 66919980

IUPAC2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)(C)O)=C(CCc2ccn[nH]2)C1=O
InChIInChI=1S/C18H24N2O3/c1-11-12(2)17(22)15(7-9-18(3,4)23)14(16(11)21)6-5-13-8-10-19-20-13/h8,10,23H,5-7,9H2,1-4H3,(H,19,20)
InChIKeySXRAKZWPXHMLFW-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.68
Rot. Bonds6

About 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione

2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 66919980) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID66919980
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)(C)O)=C(CCc2ccn[nH]2)C1=O
InChIInChI=1S/C18H24N2O3/c1-11-12(2)17(22)15(7-9-18(3,4)23)14(16(11)21)6-5-13-8-10-19-20-13/h8,10,23H,5-7,9H2,1-4H3,(H,19,20)
InChIKeySXRAKZWPXHMLFW-UHFFFAOYSA-N
XLogP2.68
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione (CID 66919980) is 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCC(C)(C)O)=C(CCc2ccn[nH]2)C1=O.
What is the InChIKey of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SXRAKZWPXHMLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-11-12(2)17(22)15(7-9-18(3,4)23)14(16(11)21)6-5-13-8-10-19-20-13/h8,10,23H,5-7,9H2,1-4H3,(H,19,20).
What are the key properties of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 316.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 66919980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).