4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile

C23H22F2N4O — CID 163791356

IUPAC4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2nn(C3CCCNCC3)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C23H22F2N4O/c1-30-22-7-6-16(12-21(22)25)23-19(15-4-5-17(13-26)20(24)11-15)14-29(28-23)18-3-2-9-27-10-8-18/h4-7,11-12,14,18,27H,2-3,8-10H2,1H3
InChIKeyPJGXLFFGTWOPOV-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.69
Rot. Bonds4

About 4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile

4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile (PubChem CID 163791356) has the molecular formula C23H22F2N4O and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile
PubChem CID163791356
Molecular FormulaC23H22F2N4O
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2nn(C3CCCNCC3)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C23H22F2N4O/c1-30-22-7-6-16(12-21(22)25)23-19(15-4-5-17(13-26)20(24)11-15)14-29(28-23)18-3-2-9-27-10-8-18/h4-7,11-12,14,18,27H,2-3,8-10H2,1H3
InChIKeyPJGXLFFGTWOPOV-UHFFFAOYSA-N
XLogP4.69
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile (CID 163791356) is 4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile is COc1ccc(-c2nn(C3CCCNCC3)cc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile?
The InChIKey is PJGXLFFGTWOPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O/c1-30-22-7-6-16(12-21(22)25)23-19(15-4-5-17(13-26)20(24)11-15)14-29(28-23)18-3-2-9-27-10-8-18/h4-7,11-12,14,18,27H,2-3,8-10H2,1H3.
What are the key properties of 4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile?
4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile has a molecular weight of 408.45 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 163791356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).