3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile

C20H21FN4O — CID 121493770

IUPAC3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(C2CC(c3ccc([C@H]4CNCCO4)cc3)NN2)c(F)c1
InChIInChI=1S/C20H21FN4O/c21-17-9-13(11-22)1-6-16(17)19-10-18(24-25-19)14-2-4-15(5-3-14)20-12-23-7-8-26-20/h1-6,9,18-20,23-25H,7-8,10,12H2/t18?,19?,20-/m1/s1
InChIKeyBVJFORALSMSAGP-SOAGJPPSSA-N
MW352.41 g/mol
LogP2.64
Rot. Bonds3

About 3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile

3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile (PubChem CID 121493770) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile
PubChem CID121493770
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(C2CC(c3ccc([C@H]4CNCCO4)cc3)NN2)c(F)c1
InChIInChI=1S/C20H21FN4O/c21-17-9-13(11-22)1-6-16(17)19-10-18(24-25-19)14-2-4-15(5-3-14)20-12-23-7-8-26-20/h1-6,9,18-20,23-25H,7-8,10,12H2/t18?,19?,20-/m1/s1
InChIKeyBVJFORALSMSAGP-SOAGJPPSSA-N
XLogP2.64
TPSA69.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile (CID 121493770) is 3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile is N#Cc1ccc(C2CC(c3ccc([C@H]4CNCCO4)cc3)NN2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile?
The InChIKey is BVJFORALSMSAGP-SOAGJPPSSA-N. The full InChI is InChI=1S/C20H21FN4O/c21-17-9-13(11-22)1-6-16(17)19-10-18(24-25-19)14-2-4-15(5-3-14)20-12-23-7-8-26-20/h1-6,9,18-20,23-25H,7-8,10,12H2/t18?,19?,20-/m1/s1.
What are the key properties of 3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile?
3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile has a molecular weight of 352.41 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidin-3-yl]benzonitrile is sourced from PubChem (CID 121493770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).