4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C15H22ClN3O3 — CID 162876762

IUPAC4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCC2CCCC2)C2COC(O2)C1n1cc(Cl)cn1
InChIInChI=1S/C15H22ClN3O3/c16-10-6-18-19(7-10)13-14(20)12(11-8-21-15(13)22-11)17-5-9-3-1-2-4-9/h6-7,9,11-15,17,20H,1-5,8H2
InChIKeyGOIBZOVOWXBGCI-UHFFFAOYSA-N
MW327.81 g/mol
LogP1.34
Rot. Bonds4

About 4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 162876762) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is 4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID162876762
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCC2CCCC2)C2COC(O2)C1n1cc(Cl)cn1
InChIInChI=1S/C15H22ClN3O3/c16-10-6-18-19(7-10)13-14(20)12(11-8-21-15(13)22-11)17-5-9-3-1-2-4-9/h6-7,9,11-15,17,20H,1-5,8H2
InChIKeyGOIBZOVOWXBGCI-UHFFFAOYSA-N
XLogP1.34
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 162876762) is 4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is OC1C(NCC2CCCC2)C2COC(O2)C1n1cc(Cl)cn1.
What is the InChIKey of 4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is GOIBZOVOWXBGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c16-10-6-18-19(7-10)13-14(20)12(11-8-21-15(13)22-11)17-5-9-3-1-2-4-9/h6-7,9,11-15,17,20H,1-5,8H2.
What are the key properties of 4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 327.81 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 162876762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).