5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide

C22H21FN6O2 — CID 90118548

IUPAC5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide
SMILESN#CN1CCCC(n2nc(-c3cccc(Oc4ccc(F)cc4)c3)c(C(N)=O)c2N)C1
InChIInChI=1S/C22H21FN6O2/c23-15-6-8-17(9-7-15)31-18-5-1-3-14(11-18)20-19(22(26)30)21(25)29(27-20)16-4-2-10-28(12-16)13-24/h1,3,5-9,11,16H,2,4,10,12,25H2,(H2,26,30)
InChIKeyLTEDTOTXPKSQPG-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.28
Rot. Bonds5

About 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide

5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 90118548) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide
PubChem CID90118548
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide
SMILESN#CN1CCCC(n2nc(-c3cccc(Oc4ccc(F)cc4)c3)c(C(N)=O)c2N)C1
InChIInChI=1S/C22H21FN6O2/c23-15-6-8-17(9-7-15)31-18-5-1-3-14(11-18)20-19(22(26)30)21(25)29(27-20)16-4-2-10-28(12-16)13-24/h1,3,5-9,11,16H,2,4,10,12,25H2,(H2,26,30)
InChIKeyLTEDTOTXPKSQPG-UHFFFAOYSA-N
XLogP3.28
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide (CID 90118548) is 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide is N#CN1CCCC(n2nc(-c3cccc(Oc4ccc(F)cc4)c3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is LTEDTOTXPKSQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c23-15-6-8-17(9-7-15)31-18-5-1-3-14(11-18)20-19(22(26)30)21(25)29(27-20)16-4-2-10-28(12-16)13-24/h1,3,5-9,11,16H,2,4,10,12,25H2,(H2,26,30).
What are the key properties of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(4-fluorophenoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90118548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).