1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone

C23H29ClN2O2 — CID 46897368

IUPAC1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone
SMILESCc1ccc2c(c1)oc1c(C(=O)CC3CCCCC3)nn(CCCCCCl)c12
InChIInChI=1S/C23H29ClN2O2/c1-16-10-11-18-20(14-16)28-23-21(19(27)15-17-8-4-2-5-9-17)25-26(22(18)23)13-7-3-6-12-24/h10-11,14,17H,2-9,12-13,15H2,1H3
InChIKeyNUALAOBYFRULHH-UHFFFAOYSA-N
MW400.95 g/mol
LogP6.65
Rot. Bonds8

About 1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone

1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone (PubChem CID 46897368) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone
PubChem CID46897368
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone
SMILESCc1ccc2c(c1)oc1c(C(=O)CC3CCCCC3)nn(CCCCCCl)c12
InChIInChI=1S/C23H29ClN2O2/c1-16-10-11-18-20(14-16)28-23-21(19(27)15-17-8-4-2-5-9-17)25-26(22(18)23)13-7-3-6-12-24/h10-11,14,17H,2-9,12-13,15H2,1H3
InChIKeyNUALAOBYFRULHH-UHFFFAOYSA-N
XLogP6.65
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 56.65
H-Bond Donors ≤ 50
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-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone (CID 46897368) is 1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone is Cc1ccc2c(c1)oc1c(C(=O)CC3CCCCC3)nn(CCCCCCl)c12.
What is the InChIKey of 1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone?
The InChIKey is NUALAOBYFRULHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-16-10-11-18-20(14-16)28-23-21(19(27)15-17-8-4-2-5-9-17)25-26(22(18)23)13-7-3-6-12-24/h10-11,14,17H,2-9,12-13,15H2,1H3.
What are the key properties of 1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone?
1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone has a molecular weight of 400.95 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloropentyl)-6-methyl-[1]benzofuro[3,2-c]pyrazol-3-yl]-2-cyclohexylethanone is sourced from PubChem (CID 46897368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).