6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

C28H34ClN3O2 — CID 70848919

IUPAC6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCCC(CC)CCC(C)CNC(=O)c1nn(Cc2ccc(C)cc2)c2c1oc1cc(Cl)ccc12
InChIInChI=1S/C28H34ClN3O2/c1-5-20(6-2)10-9-19(4)16-30-28(33)25-27-26(23-14-13-22(29)15-24(23)34-27)32(31-25)17-21-11-7-18(3)8-12-21/h7-8,11-15,19-20H,5-6,9-10,16-17H2,1-4H3,(H,30,33)
InChIKeyQRGONIGAHZDTMO-UHFFFAOYSA-N
MW480.05 g/mol
LogP7.37
Rot. Bonds10

About 6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (PubChem CID 70848919) has the molecular formula C28H34ClN3O2 and a molecular weight of 480.05 g/mol. Its IUPAC name is 6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
PubChem CID70848919
Molecular FormulaC28H34ClN3O2
Molecular Weight480.05 g/mol
Exact Mass479.23
IUPAC Name6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCCC(CC)CCC(C)CNC(=O)c1nn(Cc2ccc(C)cc2)c2c1oc1cc(Cl)ccc12
InChIInChI=1S/C28H34ClN3O2/c1-5-20(6-2)10-9-19(4)16-30-28(33)25-27-26(23-14-13-22(29)15-24(23)34-27)32(31-25)17-21-11-7-18(3)8-12-21/h7-8,11-15,19-20H,5-6,9-10,16-17H2,1-4H3,(H,30,33)
InChIKeyQRGONIGAHZDTMO-UHFFFAOYSA-N
XLogP7.37
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.05
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (CID 70848919) is 6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is CCC(CC)CCC(C)CNC(=O)c1nn(Cc2ccc(C)cc2)c2c1oc1cc(Cl)ccc12.
What is the InChIKey of 6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The InChIKey is QRGONIGAHZDTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O2/c1-5-20(6-2)10-9-19(4)16-30-28(33)25-27-26(23-14-13-22(29)15-24(23)34-27)32(31-25)17-21-11-7-18(3)8-12-21/h7-8,11-15,19-20H,5-6,9-10,16-17H2,1-4H3,(H,30,33).
What are the key properties of 6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide has a molecular weight of 480.05 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 70848919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).