6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

C25H31BrClN3O2 — CID 46897085

IUPAC6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3oc3cc(Br)ccc34)C1C2
InChIInChI=1S/C25H31BrClN3O2/c1-25(2)16-7-6-15(19(25)12-16)14-28-24(31)21-23-22(30(29-21)11-5-3-4-10-27)18-9-8-17(26)13-20(18)32-23/h8-9,13,15-16,19H,3-7,10-12,14H2,1-2H3,(H,28,31)
InChIKeyVSFLYNUPDHNHMV-UHFFFAOYSA-N
MW520.90 g/mol
LogP6.76
Rot. Bonds8

About 6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (PubChem CID 46897085) has the molecular formula C25H31BrClN3O2 and a molecular weight of 520.90 g/mol. Its IUPAC name is 6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
PubChem CID46897085
Molecular FormulaC25H31BrClN3O2
Molecular Weight520.90 g/mol
Exact Mass519.13
IUPAC Name6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3oc3cc(Br)ccc34)C1C2
InChIInChI=1S/C25H31BrClN3O2/c1-25(2)16-7-6-15(19(25)12-16)14-28-24(31)21-23-22(30(29-21)11-5-3-4-10-27)18-9-8-17(26)13-20(18)32-23/h8-9,13,15-16,19H,3-7,10-12,14H2,1-2H3,(H,28,31)
InChIKeyVSFLYNUPDHNHMV-UHFFFAOYSA-N
XLogP6.76
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.90
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (CID 46897085) is 6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is CC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3oc3cc(Br)ccc34)C1C2.
What is the InChIKey of 6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The InChIKey is VSFLYNUPDHNHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrClN3O2/c1-25(2)16-7-6-15(19(25)12-16)14-28-24(31)21-23-22(30(29-21)11-5-3-4-10-27)18-9-8-17(26)13-20(18)32-23/h8-9,13,15-16,19H,3-7,10-12,14H2,1-2H3,(H,28,31).
What are the key properties of 6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide has a molecular weight of 520.90 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 46897085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).