1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole

C21H20ClF2N3O — CID 142705284

IUPAC1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole
SMILESFc1cc(OCCN2CCCC2)cc(-c2ccnn2-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H20ClF2N3O/c22-19-14-17(3-4-20(19)24)27-21(5-6-25-27)15-11-16(23)13-18(12-15)28-10-9-26-7-1-2-8-26/h3-6,11-14H,1-2,7-10H2
InChIKeyFMHLMMSVKNCLKP-UHFFFAOYSA-N
MW403.86 g/mol
LogP4.95
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole

1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole (PubChem CID 142705284) has the molecular formula C21H20ClF2N3O and a molecular weight of 403.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole
PubChem CID142705284
Molecular FormulaC21H20ClF2N3O
Molecular Weight403.86 g/mol
Exact Mass403.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole
SMILESFc1cc(OCCN2CCCC2)cc(-c2ccnn2-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H20ClF2N3O/c22-19-14-17(3-4-20(19)24)27-21(5-6-25-27)15-11-16(23)13-18(12-15)28-10-9-26-7-1-2-8-26/h3-6,11-14H,1-2,7-10H2
InChIKeyFMHLMMSVKNCLKP-UHFFFAOYSA-N
XLogP4.95
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole (CID 142705284) is 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole is Fc1cc(OCCN2CCCC2)cc(-c2ccnn2-c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole?
The InChIKey is FMHLMMSVKNCLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O/c22-19-14-17(3-4-20(19)24)27-21(5-6-25-27)15-11-16(23)13-18(12-15)28-10-9-26-7-1-2-8-26/h3-6,11-14H,1-2,7-10H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole?
1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole has a molecular weight of 403.86 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole is sourced from PubChem (CID 142705284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).