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

C27H31F2N3O2 — CID 70849002

IUPAC1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCCC(CC)CCC(C)CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1oc1cc(C)ccc12
InChIInChI=1S/C27H31F2N3O2/c1-5-18(6-2)9-7-17(4)15-30-27(33)24-26-25(20-11-8-16(3)13-23(20)34-26)32(31-24)22-12-10-19(28)14-21(22)29/h8,10-14,17-18H,5-7,9,15H2,1-4H3,(H,30,33)
InChIKeyKXXHRSVPKPKDQN-UHFFFAOYSA-N
MW467.56 g/mol
LogP6.94
Rot. Bonds9

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

1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (PubChem CID 70849002) has the molecular formula C27H31F2N3O2 and a molecular weight of 467.56 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
PubChem CID70849002
Molecular FormulaC27H31F2N3O2
Molecular Weight467.56 g/mol
Exact Mass467.24
IUPAC Name1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCCC(CC)CCC(C)CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1oc1cc(C)ccc12
InChIInChI=1S/C27H31F2N3O2/c1-5-18(6-2)9-7-17(4)15-30-27(33)24-26-25(20-11-8-16(3)13-23(20)34-26)32(31-24)22-12-10-19(28)14-21(22)29/h8,10-14,17-18H,5-7,9,15H2,1-4H3,(H,30,33)
InChIKeyKXXHRSVPKPKDQN-UHFFFAOYSA-N
XLogP6.94
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (CID 70849002) is 1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is CCC(CC)CCC(C)CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1oc1cc(C)ccc12.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The InChIKey is KXXHRSVPKPKDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O2/c1-5-18(6-2)9-7-17(4)15-30-27(33)24-26-25(20-11-8-16(3)13-23(20)34-26)32(31-24)22-12-10-19(28)14-21(22)29/h8,10-14,17-18H,5-7,9,15H2,1-4H3,(H,30,33).
What are the key properties of 1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-(5-ethyl-2-methylheptyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 70849002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).