5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C23H24N6O2 — CID 90136332

IUPAC5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESN#CCN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C23H24N6O2/c24-12-15-28-13-10-17(11-14-28)29-22(25)20(23(26)30)21(27-29)16-6-8-19(9-7-16)31-18-4-2-1-3-5-18/h1-9,17H,10-11,13-15,25H2,(H2,26,30)
InChIKeyPGGNSEQKBUZEDP-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.18
Rot. Bonds6

About 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 90136332) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
PubChem CID90136332
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESN#CCN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C23H24N6O2/c24-12-15-28-13-10-17(11-14-28)29-22(25)20(23(26)30)21(27-29)16-6-8-19(9-7-16)31-18-4-2-1-3-5-18/h1-9,17H,10-11,13-15,25H2,(H2,26,30)
InChIKeyPGGNSEQKBUZEDP-UHFFFAOYSA-N
XLogP3.18
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 90136332) is 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is N#CCN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)CC1.
What is the InChIKey of 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is PGGNSEQKBUZEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c24-12-15-28-13-10-17(11-14-28)29-22(25)20(23(26)30)21(27-29)16-6-8-19(9-7-16)31-18-4-2-1-3-5-18/h1-9,17H,10-11,13-15,25H2,(H2,26,30).
What are the key properties of 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 90136332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).