N-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine

C23H25F2N3O2 — CID 71020205

IUPACN-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
SMILESCCOc1cc2c(cc1OCC)-c1[nH]nc(NCc3ccccc3CC(F)F)c1C2
InChIInChI=1S/C23H25F2N3O2/c1-3-29-19-10-16-9-18-22(17(16)12-20(19)30-4-2)27-28-23(18)26-13-15-8-6-5-7-14(15)11-21(24)25/h5-8,10,12,21H,3-4,9,11,13H2,1-2H3,(H2,26,27,28)
InChIKeyXPGSKHZUXKHDOY-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.20
Rot. Bonds9

About N-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine

N-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine (PubChem CID 71020205) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine.

Molecular Properties

Compound NameN-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
PubChem CID71020205
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC NameN-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
SMILESCCOc1cc2c(cc1OCC)-c1[nH]nc(NCc3ccccc3CC(F)F)c1C2
InChIInChI=1S/C23H25F2N3O2/c1-3-29-19-10-16-9-18-22(17(16)12-20(19)30-4-2)27-28-23(18)26-13-15-8-6-5-7-14(15)11-21(24)25/h5-8,10,12,21H,3-4,9,11,13H2,1-2H3,(H2,26,27,28)
InChIKeyXPGSKHZUXKHDOY-UHFFFAOYSA-N
XLogP5.20
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?
The IUPAC name of N-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine (CID 71020205) is N-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine.
What is the SMILES notation for N-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?
The canonical SMILES for N-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine is CCOc1cc2c(cc1OCC)-c1[nH]nc(NCc3ccccc3CC(F)F)c1C2.
What is the InChIKey of N-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?
The InChIKey is XPGSKHZUXKHDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-3-29-19-10-16-9-18-22(17(16)12-20(19)30-4-2)27-28-23(18)26-13-15-8-6-5-7-14(15)11-21(24)25/h5-8,10,12,21H,3-4,9,11,13H2,1-2H3,(H2,26,27,28).
What are the key properties of N-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?
N-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine has a molecular weight of 413.47 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,2-difluoroethyl)phenyl]methyl]-6,7-diethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine is sourced from PubChem (CID 71020205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).