5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine

C20H16Cl2FN5O2 — CID 155677908

IUPAC5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine
SMILESC[C@@H](Oc1ccn2ncc(-c3cnn(C4COC4)c3)c2n1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H16Cl2FN5O2/c1-11(18-15(21)2-3-16(23)19(18)22)30-17-4-5-27-20(26-17)14(7-25-27)12-6-24-28(8-12)13-9-29-10-13/h2-8,11,13H,9-10H2,1H3/t11-/m1/s1
InChIKeyDYQHREKENWBJKV-LLVKDONJSA-N
MW448.29 g/mol
LogP4.75
Rot. Bonds5

About 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine

5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 155677908) has the molecular formula C20H16Cl2FN5O2 and a molecular weight of 448.29 g/mol. Its IUPAC name is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID155677908
Molecular FormulaC20H16Cl2FN5O2
Molecular Weight448.29 g/mol
Exact Mass447.07
IUPAC Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine
SMILESC[C@@H](Oc1ccn2ncc(-c3cnn(C4COC4)c3)c2n1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H16Cl2FN5O2/c1-11(18-15(21)2-3-16(23)19(18)22)30-17-4-5-27-20(26-17)14(7-25-27)12-6-24-28(8-12)13-9-29-10-13/h2-8,11,13H,9-10H2,1H3/t11-/m1/s1
InChIKeyDYQHREKENWBJKV-LLVKDONJSA-N
XLogP4.75
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine
CID 78168555
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine
CID 24960394
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine
CID 78168643
5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine;ethane
CID 143190162
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine
CID 71748160
5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
CID 71722447
(1R)-1-(2,6-dichloro-3-fluorophenyl)ethanol;5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)pyrazolo[1,5-a]pyrimidine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 165055666
7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine
CID 76618376
4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol
CID 71727717
4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol
CID 78160804
1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone
CID 58659171
5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
CID 78160487

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine (CID 155677908) is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine is C[C@@H](Oc1ccn2ncc(-c3cnn(C4COC4)c3)c2n1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is DYQHREKENWBJKV-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16Cl2FN5O2/c1-11(18-15(21)2-3-16(23)19(18)22)30-17-4-5-27-20(26-17)14(7-25-27)12-6-24-28(8-12)13-9-29-10-13/h2-8,11,13H,9-10H2,1H3/t11-/m1/s1.
What are the key properties of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine?
5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 448.29 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 155677908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).