5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide

C20H28N6O — CID 155461403

IUPAC5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide
SMILESCCCCCC(CCNCC#N)n1nc(-c2ccccc2)c(C(N)=O)c1N
InChIInChI=1S/C20H28N6O/c1-2-3-5-10-16(11-13-24-14-12-21)26-19(22)17(20(23)27)18(25-26)15-8-6-4-7-9-15/h4,6-9,16,24H,2-3,5,10-11,13-14,22H2,1H3,(H2,23,27)
InChIKeyLYDMCNVTNOYNNE-UHFFFAOYSA-N
MW368.49 g/mol
LogP2.86
Rot. Bonds11

About 5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide

5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide (PubChem CID 155461403) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide
PubChem CID155461403
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide
SMILESCCCCCC(CCNCC#N)n1nc(-c2ccccc2)c(C(N)=O)c1N
InChIInChI=1S/C20H28N6O/c1-2-3-5-10-16(11-13-24-14-12-21)26-19(22)17(20(23)27)18(25-26)15-8-6-4-7-9-15/h4,6-9,16,24H,2-3,5,10-11,13-14,22H2,1H3,(H2,23,27)
InChIKeyLYDMCNVTNOYNNE-UHFFFAOYSA-N
XLogP2.86
TPSA122.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide (CID 155461403) is 5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide is CCCCCC(CCNCC#N)n1nc(-c2ccccc2)c(C(N)=O)c1N.
What is the InChIKey of 5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide?
The InChIKey is LYDMCNVTNOYNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-2-3-5-10-16(11-13-24-14-12-21)26-19(22)17(20(23)27)18(25-26)15-8-6-4-7-9-15/h4,6-9,16,24H,2-3,5,10-11,13-14,22H2,1H3,(H2,23,27).
What are the key properties of 5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide?
5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide has a molecular weight of 368.49 g/mol, XLogP of 2.86, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 155461403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).