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

C26H28ClF2N3O2 — CID 70849003

IUPAC6-chloro-1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCCC(CC)CCC(C)CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1oc1cc(Cl)ccc12
InChIInChI=1S/C26H28ClF2N3O2/c1-4-16(5-2)7-6-15(3)14-30-26(33)23-25-24(19-10-8-17(27)12-22(19)34-25)32(31-23)21-11-9-18(28)13-20(21)29/h8-13,15-16H,4-7,14H2,1-3H3,(H,30,33)
InChIKeyTWCOMBGFNOQQNO-UHFFFAOYSA-N
MW487.98 g/mol
LogP7.29
Rot. Bonds9

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

6-chloro-1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (PubChem CID 70849003) has the molecular formula C26H28ClF2N3O2 and a molecular weight of 487.98 g/mol. Its IUPAC name is 6-chloro-1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name6-chloro-1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
PubChem CID70849003
Molecular FormulaC26H28ClF2N3O2
Molecular Weight487.98 g/mol
Exact Mass487.18
IUPAC Name6-chloro-1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCCC(CC)CCC(C)CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1oc1cc(Cl)ccc12
InChIInChI=1S/C26H28ClF2N3O2/c1-4-16(5-2)7-6-15(3)14-30-26(33)23-25-24(19-10-8-17(27)12-22(19)34-25)32(31-23)21-11-9-18(28)13-20(21)29/h8-13,15-16H,4-7,14H2,1-3H3,(H,30,33)
InChIKeyTWCOMBGFNOQQNO-UHFFFAOYSA-N
XLogP7.29
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.98
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 6-chloro-1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (CID 70849003) is 6-chloro-1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 6-chloro-1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 6-chloro-1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is CCC(CC)CCC(C)CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1oc1cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The InChIKey is TWCOMBGFNOQQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N3O2/c1-4-16(5-2)7-6-15(3)14-30-26(33)23-25-24(19-10-8-17(27)12-22(19)34-25)32(31-23)21-11-9-18(28)13-20(21)29/h8-13,15-16H,4-7,14H2,1-3H3,(H,30,33).
What are the key properties of 6-chloro-1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
6-chloro-1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide has a molecular weight of 487.98 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 70849003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).