3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide

C21H21ClN7O2+ — CID 163608774

IUPAC3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide
SMILESN#CN1CCCC([n+]2[nH]c(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C21H20ClN7O2/c22-14-5-8-17(26-10-14)31-16-6-3-13(4-7-16)19-18(21(25)30)20(24)29(27-19)15-2-1-9-28(11-15)12-23/h3-8,10,15H,1-2,9,11H2,(H4,24,25,27,30)/p+1
InChIKeyPXFPDAYQLDUIJM-UHFFFAOYSA-O
MW438.90 g/mol
LogP2.61
Rot. Bonds5

About 3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide

3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide (PubChem CID 163608774) has the molecular formula C21H21ClN7O2+ and a molecular weight of 438.90 g/mol. Its IUPAC name is 3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide
PubChem CID163608774
Molecular FormulaC21H21ClN7O2+
Molecular Weight438.90 g/mol
Exact Mass438.14
IUPAC Name3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide
SMILESN#CN1CCCC([n+]2[nH]c(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C21H20ClN7O2/c22-14-5-8-17(26-10-14)31-16-6-3-13(4-7-16)19-18(21(25)30)20(24)29(27-19)15-2-1-9-28(11-15)12-23/h3-8,10,15H,1-2,9,11H2,(H4,24,25,27,30)/p+1
InChIKeyPXFPDAYQLDUIJM-UHFFFAOYSA-O
XLogP2.61
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-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 3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide?
The IUPAC name of 3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide (CID 163608774) is 3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide.
What is the SMILES notation for 3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide?
The canonical SMILES for 3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide is N#CN1CCCC([n+]2[nH]c(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide?
The InChIKey is PXFPDAYQLDUIJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20ClN7O2/c22-14-5-8-17(26-10-14)31-16-6-3-13(4-7-16)19-18(21(25)30)20(24)29(27-19)15-2-1-9-28(11-15)12-23/h3-8,10,15H,1-2,9,11H2,(H4,24,25,27,30)/p+1.
What are the key properties of 3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide?
3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide has a molecular weight of 438.90 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1-cyanopiperidin-3-yl)-1H-pyrazol-2-ium-4-carboxamide is sourced from PubChem (CID 163608774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).