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

C23H24N6O2 — CID 118445299

IUPAC5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(Oc2ccc(-c3nn([C@@H]4CCCN(C#N)C4)c(N)c3C(N)=O)cc2)cc1
InChIInChI=1S/C23H24N6O2/c1-15-4-8-18(9-5-15)31-19-10-6-16(7-11-19)21-20(23(26)30)22(25)29(27-21)17-3-2-12-28(13-17)14-24/h4-11,17H,2-3,12-13,25H2,1H3,(H2,26,30)/t17-/m1/s1
InChIKeyGFYODMNCRXIUIK-QGZVFWFLSA-N
MW416.49 g/mol
LogP3.45
Rot. Bonds5

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

5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 118445299) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide
PubChem CID118445299
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(Oc2ccc(-c3nn([C@@H]4CCCN(C#N)C4)c(N)c3C(N)=O)cc2)cc1
InChIInChI=1S/C23H24N6O2/c1-15-4-8-18(9-5-15)31-19-10-6-16(7-11-19)21-20(23(26)30)22(25)29(27-21)17-3-2-12-28(13-17)14-24/h4-11,17H,2-3,12-13,25H2,1H3,(H2,26,30)/t17-/m1/s1
InChIKeyGFYODMNCRXIUIK-QGZVFWFLSA-N
XLogP3.45
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.45
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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Related Compounds

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CID 126541005
5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 90136332
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CID 154688367
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5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 140813258
5-amino-1-(1-ethenylsulfonylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
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3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile
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5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide (CID 118445299) is 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide is Cc1ccc(Oc2ccc(-c3nn([C@@H]4CCCN(C#N)C4)c(N)c3C(N)=O)cc2)cc1.
What is the InChIKey of 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is GFYODMNCRXIUIK-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-15-4-8-18(9-5-15)31-19-10-6-16(7-11-19)21-20(23(26)30)22(25)29(27-21)17-3-2-12-28(13-17)14-24/h4-11,17H,2-3,12-13,25H2,1H3,(H2,26,30)/t17-/m1/s1.
What are the key properties of 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 118445299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).