2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane

C25H43N3O2 — CID 142613047

IUPAC2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane
SMILESCC(=CO)c1cnn2c(C)cc(C)nc12.CCCC1CCCCC1.CCCCCO
InChIInChI=1S/C11H13N3O.C9H18.C5H12O/c1-7(6-15)10-5-12-14-9(3)4-8(2)13-11(10)14;1-2-6-9-7-4-3-5-8-9;1-2-3-4-5-6/h4-6,15H,1-3H3;9H,2-8H2,1H3;6H,2-5H2,1H3
InChIKeyYGSZYMMFUPVAOW-UHFFFAOYSA-N
MW417.64 g/mol
LogP6.80
Rot. Bonds6

About 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane

2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane (PubChem CID 142613047) has the molecular formula C25H43N3O2 and a molecular weight of 417.64 g/mol. Its IUPAC name is 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane.

Molecular Properties

Compound Name2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane
PubChem CID142613047
Molecular FormulaC25H43N3O2
Molecular Weight417.64 g/mol
Exact Mass417.34
IUPAC Name2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane
SMILESCC(=CO)c1cnn2c(C)cc(C)nc12.CCCC1CCCCC1.CCCCCO
InChIInChI=1S/C11H13N3O.C9H18.C5H12O/c1-7(6-15)10-5-12-14-9(3)4-8(2)13-11(10)14;1-2-6-9-7-4-3-5-8-9;1-2-3-4-5-6/h4-6,15H,1-3H3;9H,2-8H2,1H3;6H,2-5H2,1H3
InChIKeyYGSZYMMFUPVAOW-UHFFFAOYSA-N
XLogP6.80
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane?
The IUPAC name of 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane (CID 142613047) is 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane.
What is the SMILES notation for 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane?
The canonical SMILES for 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane is CC(=CO)c1cnn2c(C)cc(C)nc12.CCCC1CCCCC1.CCCCCO.
What is the InChIKey of 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane?
The InChIKey is YGSZYMMFUPVAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O.C9H18.C5H12O/c1-7(6-15)10-5-12-14-9(3)4-8(2)13-11(10)14;1-2-6-9-7-4-3-5-8-9;1-2-3-4-5-6/h4-6,15H,1-3H3;9H,2-8H2,1H3;6H,2-5H2,1H3.
What are the key properties of 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane?
2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane has a molecular weight of 417.64 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane is sourced from PubChem (CID 142613047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).