(4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone

C24H18F2N2O2 — CID 7086004

IUPAC(4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone
SMILESC[C@H](Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C24H18F2N2O2/c1-16(23-13-14-28(27-23)24(29)18-7-9-19(25)10-8-18)30-20-11-12-21(22(26)15-20)17-5-3-2-4-6-17/h2-16H,1H3/t16-/m0/s1
InChIKeyIBYVVARXSXCRIE-INIZCTEOSA-N
MW404.42 g/mol
LogP5.66
Rot. Bonds5

About (4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone

(4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone (PubChem CID 7086004) has the molecular formula C24H18F2N2O2 and a molecular weight of 404.42 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone
PubChem CID7086004
Molecular FormulaC24H18F2N2O2
Molecular Weight404.42 g/mol
Exact Mass404.13
IUPAC Name(4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone
SMILESC[C@H](Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C24H18F2N2O2/c1-16(23-13-14-28(27-23)24(29)18-7-9-19(25)10-8-18)30-20-11-12-21(22(26)15-20)17-5-3-2-4-6-17/h2-16H,1H3/t16-/m0/s1
InChIKeyIBYVVARXSXCRIE-INIZCTEOSA-N
XLogP5.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone (CID 7086004) is (4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone is C[C@H](Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(C(=O)c2ccc(F)cc2)n1.
What is the InChIKey of (4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone?
The InChIKey is IBYVVARXSXCRIE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H18F2N2O2/c1-16(23-13-14-28(27-23)24(29)18-7-9-19(25)10-8-18)30-20-11-12-21(22(26)15-20)17-5-3-2-4-6-17/h2-16H,1H3/t16-/m0/s1.
What are the key properties of (4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone?
(4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone has a molecular weight of 404.42 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone is sourced from PubChem (CID 7086004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).