2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile

C22H20F2N4O — CID 163926009

IUPAC2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile
SMILESCOc1ccc(-c2cn(CC3CCNC3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C22H20F2N4O/c1-29-21-5-4-15(8-20(21)24)18-13-28(12-14-6-7-26-11-14)27-22(18)16-2-3-17(10-25)19(23)9-16/h2-5,8-9,13-14,26H,6-7,11-12H2,1H3
InChIKeyZIQBZIGNXCXYFV-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.99
Rot. Bonds5

About 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile

2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile (PubChem CID 163926009) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile
PubChem CID163926009
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile
SMILESCOc1ccc(-c2cn(CC3CCNC3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C22H20F2N4O/c1-29-21-5-4-15(8-20(21)24)18-13-28(12-14-6-7-26-11-14)27-22(18)16-2-3-17(10-25)19(23)9-16/h2-5,8-9,13-14,26H,6-7,11-12H2,1H3
InChIKeyZIQBZIGNXCXYFV-UHFFFAOYSA-N
XLogP3.99
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile (CID 163926009) is 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile is COc1ccc(-c2cn(CC3CCNC3)nc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile?
The InChIKey is ZIQBZIGNXCXYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O/c1-29-21-5-4-15(8-20(21)24)18-13-28(12-14-6-7-26-11-14)27-22(18)16-2-3-17(10-25)19(23)9-16/h2-5,8-9,13-14,26H,6-7,11-12H2,1H3.
What are the key properties of 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile?
2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile has a molecular weight of 394.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(3-fluoro-4-methoxyphenyl)-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 163926009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).