5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide

C27H33N7O2 — CID 134228308

IUPAC5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC(n2nc(-c3cn(Cc4cccc(C)c4)nc3C)c(C(N)=O)c2N)CCC1
InChIInChI=1S/C27H33N7O2/c1-4-8-23(35)32-13-6-11-21(12-7-14-32)34-26(28)24(27(29)36)25(31-34)22-17-33(30-19(22)3)16-20-10-5-9-18(2)15-20/h5,9-10,15,17,21H,6-7,11-14,16,28H2,1-3H3,(H2,29,36)
InChIKeyCEZIJOSFKJWYIK-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.06
Rot. Bonds5

About 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide

5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 134228308) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
PubChem CID134228308
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC(n2nc(-c3cn(Cc4cccc(C)c4)nc3C)c(C(N)=O)c2N)CCC1
InChIInChI=1S/C27H33N7O2/c1-4-8-23(35)32-13-6-11-21(12-7-14-32)34-26(28)24(27(29)36)25(31-34)22-17-33(30-19(22)3)16-20-10-5-9-18(2)15-20/h5,9-10,15,17,21H,6-7,11-14,16,28H2,1-3H3,(H2,29,36)
InChIKeyCEZIJOSFKJWYIK-UHFFFAOYSA-N
XLogP3.06
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide (CID 134228308) is 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CCCC(n2nc(-c3cn(Cc4cccc(C)c4)nc3C)c(C(N)=O)c2N)CCC1.
What is the InChIKey of 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The InChIKey is CEZIJOSFKJWYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-4-8-23(35)32-13-6-11-21(12-7-14-32)34-26(28)24(27(29)36)25(31-34)22-17-33(30-19(22)3)16-20-10-5-9-18(2)15-20/h5,9-10,15,17,21H,6-7,11-14,16,28H2,1-3H3,(H2,29,36).
What are the key properties of 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 3.06, 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-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 134228308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).