5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile

C21H19F2N5O — CID 141408791

IUPAC5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn(C2CCCNC2)c1N
InChIInChI=1S/C21H19F2N5O/c22-14-5-8-19(18(23)10-14)29-16-6-3-13(4-7-16)20-17(11-24)21(25)28(27-20)15-2-1-9-26-12-15/h3-8,10,15,26H,1-2,9,12,25H2
InChIKeyJTMKBMIMDVPHAK-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.00
Rot. Bonds4

About 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile

5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile (PubChem CID 141408791) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile
PubChem CID141408791
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn(C2CCCNC2)c1N
InChIInChI=1S/C21H19F2N5O/c22-14-5-8-19(18(23)10-14)29-16-6-3-13(4-7-16)20-17(11-24)21(25)28(27-20)15-2-1-9-26-12-15/h3-8,10,15,26H,1-2,9,12,25H2
InChIKeyJTMKBMIMDVPHAK-UHFFFAOYSA-N
XLogP4.00
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile (CID 141408791) is 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn(C2CCCNC2)c1N.
What is the InChIKey of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile?
The InChIKey is JTMKBMIMDVPHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O/c22-14-5-8-19(18(23)10-14)29-16-6-3-13(4-7-16)20-17(11-24)21(25)28(27-20)15-2-1-9-26-12-15/h3-8,10,15,26H,1-2,9,12,25H2.
What are the key properties of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile?
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile has a molecular weight of 395.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-piperidin-3-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 141408791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).