3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide

C25H22FN3O2 — CID 7086037

IUPAC3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide
SMILESCc1ccc(NC(=O)n2ccc([C@H](C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1
InChIInChI=1S/C25H22FN3O2/c1-17-8-10-20(11-9-17)27-25(30)29-15-14-24(28-29)18(2)31-21-12-13-22(23(26)16-21)19-6-4-3-5-7-19/h3-16,18H,1-2H3,(H,27,30)/t18-/m0/s1
InChIKeyMDESMUBJFZKWTD-SFHVURJKSA-N
MW415.47 g/mol
LogP6.22
Rot. Bonds5

About 3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide

3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide (PubChem CID 7086037) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide
PubChem CID7086037
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide
SMILESCc1ccc(NC(=O)n2ccc([C@H](C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1
InChIInChI=1S/C25H22FN3O2/c1-17-8-10-20(11-9-17)27-25(30)29-15-14-24(28-29)18(2)31-21-12-13-22(23(26)16-21)19-6-4-3-5-7-19/h3-16,18H,1-2H3,(H,27,30)/t18-/m0/s1
InChIKeyMDESMUBJFZKWTD-SFHVURJKSA-N
XLogP6.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide?
The IUPAC name of 3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide (CID 7086037) is 3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide.
What is the SMILES notation for 3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide?
The canonical SMILES for 3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide is Cc1ccc(NC(=O)n2ccc([C@H](C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1.
What is the InChIKey of 3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide?
The InChIKey is MDESMUBJFZKWTD-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-17-8-10-20(11-9-17)27-25(30)29-15-14-24(28-29)18(2)31-21-12-13-22(23(26)16-21)19-6-4-3-5-7-19/h3-16,18H,1-2H3,(H,27,30)/t18-/m0/s1.
What are the key properties of 3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide?
3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]-N-(4-methylphenyl)pyrazole-1-carboxamide is sourced from PubChem (CID 7086037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).