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

C23H23FN6O2 — CID 90136389

IUPAC5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(Oc2cccc(-c3nn(C4CCCN(C#N)C4)c(N)c3C(N)=O)c2)cc1F
InChIInChI=1S/C23H23FN6O2/c1-14-7-8-18(11-19(14)24)32-17-6-2-4-15(10-17)21-20(23(27)31)22(26)30(28-21)16-5-3-9-29(12-16)13-25/h2,4,6-8,10-11,16H,3,5,9,12,26H2,1H3,(H2,27,31)
InChIKeySLEBJYRCCUPHME-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.59
Rot. Bonds5

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

5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 90136389) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide
PubChem CID90136389
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(Oc2cccc(-c3nn(C4CCCN(C#N)C4)c(N)c3C(N)=O)c2)cc1F
InChIInChI=1S/C23H23FN6O2/c1-14-7-8-18(11-19(14)24)32-17-6-2-4-15(10-17)21-20(23(27)31)22(26)30(28-21)16-5-3-9-29(12-16)13-25/h2,4,6-8,10-11,16H,3,5,9,12,26H2,1H3,(H2,27,31)
InChIKeySLEBJYRCCUPHME-UHFFFAOYSA-N
XLogP3.59
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide (CID 90136389) is 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide is Cc1ccc(Oc2cccc(-c3nn(C4CCCN(C#N)C4)c(N)c3C(N)=O)c2)cc1F.
What is the InChIKey of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is SLEBJYRCCUPHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-14-7-8-18(11-19(14)24)32-17-6-2-4-15(10-17)21-20(23(27)31)22(26)30(28-21)16-5-3-9-29(12-16)13-25/h2,4,6-8,10-11,16H,3,5,9,12,26H2,1H3,(H2,27,31).
What are the key properties of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 3.59, 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-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90136389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).