5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide

C22H23N7O2 — CID 90119149

IUPAC5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(Oc2ccc(-c3nn(C4CCCN(C#N)C4)c(N)c3C(N)=O)cc2)nc1
InChIInChI=1S/C22H23N7O2/c1-14-4-9-18(26-11-14)31-17-7-5-15(6-8-17)20-19(22(25)30)21(24)29(27-20)16-3-2-10-28(12-16)13-23/h4-9,11,16H,2-3,10,12,24H2,1H3,(H2,25,30)
InChIKeyUQHBGOQWVNGJKN-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.84
Rot. Bonds5

About 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide

5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide (PubChem CID 90119149) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide
PubChem CID90119149
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(Oc2ccc(-c3nn(C4CCCN(C#N)C4)c(N)c3C(N)=O)cc2)nc1
InChIInChI=1S/C22H23N7O2/c1-14-4-9-18(26-11-14)31-17-7-5-15(6-8-17)20-19(22(25)30)21(24)29(27-20)16-3-2-10-28(12-16)13-23/h4-9,11,16H,2-3,10,12,24H2,1H3,(H2,25,30)
InChIKeyUQHBGOQWVNGJKN-UHFFFAOYSA-N
XLogP2.84
TPSA136.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide (CID 90119149) is 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide is Cc1ccc(Oc2ccc(-c3nn(C4CCCN(C#N)C4)c(N)c3C(N)=O)cc2)nc1.
What is the InChIKey of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide?
The InChIKey is UQHBGOQWVNGJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-14-4-9-18(26-11-14)31-17-7-5-15(6-8-17)20-19(22(25)30)21(24)29(27-20)16-3-2-10-28(12-16)13-23/h4-9,11,16H,2-3,10,12,24H2,1H3,(H2,25,30).
What are the key properties of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide?
5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90119149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).