2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol

C13H24N2O2 — CID 10847651

IUPAC2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol
SMILESCc1cc(C)n(CCCCC(C)(CO)CO)n1
InChIInChI=1S/C13H24N2O2/c1-11-8-12(2)15(14-11)7-5-4-6-13(3,9-16)10-17/h8,16-17H,4-7,9-10H2,1-3H3
InChIKeyJBFHICJHCRDSGU-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.66
Rot. Bonds7

About 2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol

2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol (PubChem CID 10847651) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol
PubChem CID10847651
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol
SMILESCc1cc(C)n(CCCCC(C)(CO)CO)n1
InChIInChI=1S/C13H24N2O2/c1-11-8-12(2)15(14-11)7-5-4-6-13(3,9-16)10-17/h8,16-17H,4-7,9-10H2,1-3H3
InChIKeyJBFHICJHCRDSGU-UHFFFAOYSA-N
XLogP1.66
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol (CID 10847651) is 2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol is Cc1cc(C)n(CCCCC(C)(CO)CO)n1.
What is the InChIKey of 2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol?
The InChIKey is JBFHICJHCRDSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-11-8-12(2)15(14-11)7-5-4-6-13(3,9-16)10-17/h8,16-17H,4-7,9-10H2,1-3H3.
What are the key properties of 2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol?
2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol has a molecular weight of 240.35 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 10847651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).