N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H19ClFN3O3 — CID 41223258

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCO2)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C22H19ClFN3O3/c23-16-11-19-20(30-10-9-29-19)12-17(16)25-22(28)21-15-3-1-2-4-18(15)27(26-21)14-7-5-13(24)6-8-14/h5-8,11-12H,1-4,9-10H2,(H,25,28)
InChIKeyOZRGQVROERNJTO-UHFFFAOYSA-N
MW427.86 g/mol
LogP4.57
Rot. Bonds3

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 41223258) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID41223258
Molecular FormulaC22H19ClFN3O3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCO2)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C22H19ClFN3O3/c23-16-11-19-20(30-10-9-29-19)12-17(16)25-22(28)21-15-3-1-2-4-18(15)27(26-21)14-7-5-13(24)6-8-14/h5-8,11-12H,1-4,9-10H2,(H,25,28)
InChIKeyOZRGQVROERNJTO-UHFFFAOYSA-N
XLogP4.57
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16590366
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55486564
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18271875
N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26017080
N-(2-chloro-4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25490165
N-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24608440
N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30806254
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16590207
N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16581206
N-(4-bromo-2-methylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24595456
N-(2-carbamoylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 134042509
N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46570664

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 41223258) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is O=C(Nc1cc2c(cc1Cl)OCCO2)c1nn(-c2ccc(F)cc2)c2c1CCCC2.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is OZRGQVROERNJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c23-16-11-19-20(30-10-9-29-19)12-17(16)25-22(28)21-15-3-1-2-4-18(15)27(26-21)14-7-5-13(24)6-8-14/h5-8,11-12H,1-4,9-10H2,(H,25,28).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 427.86 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 41223258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).