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

C26H34ClN3O2 — CID 46897084

IUPAC1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)NCC3CCC4CC3C4(C)C)nn(CCCCCCl)c12
InChIInChI=1S/C26H34ClN3O2/c1-16-7-10-19-21(13-16)32-24-22(29-30(23(19)24)12-6-4-5-11-27)25(31)28-15-17-8-9-18-14-20(17)26(18,2)3/h7,10,13,17-18,20H,4-6,8-9,11-12,14-15H2,1-3H3,(H,28,31)
InChIKeyJDEHEMXUVVRYKF-UHFFFAOYSA-N
MW456.03 g/mol
LogP6.30
Rot. Bonds8

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

1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (PubChem CID 46897084) has the molecular formula C26H34ClN3O2 and a molecular weight of 456.03 g/mol. Its IUPAC name is 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
PubChem CID46897084
Molecular FormulaC26H34ClN3O2
Molecular Weight456.03 g/mol
Exact Mass455.23
IUPAC Name1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)NCC3CCC4CC3C4(C)C)nn(CCCCCCl)c12
InChIInChI=1S/C26H34ClN3O2/c1-16-7-10-19-21(13-16)32-24-22(29-30(23(19)24)12-6-4-5-11-27)25(31)28-15-17-8-9-18-14-20(17)26(18,2)3/h7,10,13,17-18,20H,4-6,8-9,11-12,14-15H2,1-3H3,(H,28,31)
InChIKeyJDEHEMXUVVRYKF-UHFFFAOYSA-N
XLogP6.30
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.03
LogP ≤ 56.30
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 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (CID 46897084) is 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is Cc1ccc2c(c1)oc1c(C(=O)NCC3CCC4CC3C4(C)C)nn(CCCCCCl)c12.
What is the InChIKey of 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The InChIKey is JDEHEMXUVVRYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O2/c1-16-7-10-19-21(13-16)32-24-22(29-30(23(19)24)12-6-4-5-11-27)25(31)28-15-17-8-9-18-14-20(17)26(18,2)3/h7,10,13,17-18,20H,4-6,8-9,11-12,14-15H2,1-3H3,(H,28,31).
What are the key properties of 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide has a molecular weight of 456.03 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 46897084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).