4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C15H23N3O4 — CID 162806030

IUPAC4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCc1cnn(C2C3OCC(O3)C(NC3CCOCC3)C2O)c1
InChIInChI=1S/C15H23N3O4/c1-9-6-16-18(7-9)13-14(19)12(11-8-21-15(13)22-11)17-10-2-4-20-5-3-10/h6-7,10-15,17,19H,2-5,8H2,1H3
InChIKeyUVJBGFVECWYTLR-UHFFFAOYSA-N
MW309.37 g/mol
LogP-0.01
Rot. Bonds3

About 4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 162806030) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID162806030
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCc1cnn(C2C3OCC(O3)C(NC3CCOCC3)C2O)c1
InChIInChI=1S/C15H23N3O4/c1-9-6-16-18(7-9)13-14(19)12(11-8-21-15(13)22-11)17-10-2-4-20-5-3-10/h6-7,10-15,17,19H,2-5,8H2,1H3
InChIKeyUVJBGFVECWYTLR-UHFFFAOYSA-N
XLogP-0.01
TPSA77.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 162806030) is 4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is Cc1cnn(C2C3OCC(O3)C(NC3CCOCC3)C2O)c1.
What is the InChIKey of 4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is UVJBGFVECWYTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-9-6-16-18(7-9)13-14(19)12(11-8-21-15(13)22-11)17-10-2-4-20-5-3-10/h6-7,10-15,17,19H,2-5,8H2,1H3.
What are the key properties of 4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 309.37 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpyrazol-1-yl)-2-(oxan-4-ylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 162806030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).