4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol

C16H28N2O2 — CID 64786024

IUPAC4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol
SMILESCCC(C)n1ccc(CC2(O)CCOC(C(C)C)C2)n1
InChIInChI=1S/C16H28N2O2/c1-5-13(4)18-8-6-14(17-18)10-16(19)7-9-20-15(11-16)12(2)3/h6,8,12-13,15,19H,5,7,9-11H2,1-4H3
InChIKeyMKRHYOLDORDCJZ-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.96
Rot. Bonds5

About 4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol

4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol (PubChem CID 64786024) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol.

Molecular Properties

Compound Name4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol
PubChem CID64786024
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol
SMILESCCC(C)n1ccc(CC2(O)CCOC(C(C)C)C2)n1
InChIInChI=1S/C16H28N2O2/c1-5-13(4)18-8-6-14(17-18)10-16(19)7-9-20-15(11-16)12(2)3/h6,8,12-13,15,19H,5,7,9-11H2,1-4H3
InChIKeyMKRHYOLDORDCJZ-UHFFFAOYSA-N
XLogP2.96
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,2-dimethyloxan-4-ol
CID 64783123
4-[(1-methylimidazol-2-yl)methyl]-2-propan-2-yloxan-4-ol
CID 79744326
4-[(3,4-dichlorophenyl)methyl]-2-propan-2-yloxan-4-ol
CID 65149153
4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxan-4-ol
CID 64772234
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylcyclopentan-1-ol
CID 116539988
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,2-dimethylcyclopentan-1-ol
CID 79863680
[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-propan-2-ylcyclohexyl]methanamine
CID 65425655
4-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxepan-4-ol
CID 65079479
4-(hydroxymethyl)-2-propan-2-yloxan-4-ol
CID 82713696
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroinden-1-ol
CID 64785216
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-methylmorpholin-2-yl)ethanamine
CID 79093134
1-(1-butan-2-ylpyrazol-3-yl)-3-(1,3-dioxolan-2-yl)-N-methylpropan-2-amine
CID 103546818

Frequently Asked Questions

What is the IUPAC name of 4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol?
The IUPAC name of 4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol (CID 64786024) is 4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol.
What is the SMILES notation for 4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol?
The canonical SMILES for 4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol is CCC(C)n1ccc(CC2(O)CCOC(C(C)C)C2)n1.
What is the InChIKey of 4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol?
The InChIKey is MKRHYOLDORDCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-5-13(4)18-8-6-14(17-18)10-16(19)7-9-20-15(11-16)12(2)3/h6,8,12-13,15,19H,5,7,9-11H2,1-4H3.
What are the key properties of 4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol?
4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol has a molecular weight of 280.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propan-2-yloxan-4-ol is sourced from PubChem (CID 64786024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).