7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine

C20H22ClF2N3O — CID 22288427

IUPAC7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine
SMILESCCCC(C)c1c(CC)nn2c(-c3ccc(OC(F)F)cc3Cl)ccnc12
InChIInChI=1S/C20H22ClF2N3O/c1-4-6-12(3)18-16(5-2)25-26-17(9-10-24-19(18)26)14-8-7-13(11-15(14)21)27-20(22)23/h7-12,20H,4-6H2,1-3H3
InChIKeyLAJHYNCCYJQHSA-UHFFFAOYSA-N
MW393.87 g/mol
LogP6.12
Rot. Bonds7

About 7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine

7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 22288427) has the molecular formula C20H22ClF2N3O and a molecular weight of 393.87 g/mol. Its IUPAC name is 7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine
PubChem CID22288427
Molecular FormulaC20H22ClF2N3O
Molecular Weight393.87 g/mol
Exact Mass393.14
IUPAC Name7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine
SMILESCCCC(C)c1c(CC)nn2c(-c3ccc(OC(F)F)cc3Cl)ccnc12
InChIInChI=1S/C20H22ClF2N3O/c1-4-6-12(3)18-16(5-2)25-26-17(9-10-24-19(18)26)14-8-7-13(11-15(14)21)27-20(22)23/h7-12,20H,4-6H2,1-3H3
InChIKeyLAJHYNCCYJQHSA-UHFFFAOYSA-N
XLogP6.12
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine (CID 22288427) is 7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine is CCCC(C)c1c(CC)nn2c(-c3ccc(OC(F)F)cc3Cl)ccnc12.
What is the InChIKey of 7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is LAJHYNCCYJQHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N3O/c1-4-6-12(3)18-16(5-2)25-26-17(9-10-24-19(18)26)14-8-7-13(11-15(14)21)27-20(22)23/h7-12,20H,4-6H2,1-3H3.
What are the key properties of 7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine?
7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 393.87 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-4-(difluoromethoxy)phenyl]-2-ethyl-3-pentan-2-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 22288427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).