N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H20FN3O3 — CID 16590207

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C22H20FN3O3/c23-15-6-8-16(9-7-15)26-18-4-2-1-3-17(18)21(25-26)22(27)24-12-14-5-10-19-20(11-14)29-13-28-19/h5-11H,1-4,12-13H2,(H,24,27)
InChIKeyMIOKETZSMRWHNJ-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.55
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 16590207) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID16590207
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C22H20FN3O3/c23-15-6-8-16(9-7-15)26-18-4-2-1-3-17(18)21(25-26)22(27)24-12-14-5-10-19-20(11-14)29-13-28-19/h5-11H,1-4,12-13H2,(H,24,27)
InChIKeyMIOKETZSMRWHNJ-UHFFFAOYSA-N
XLogP3.55
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55486564
1-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42492084
1-(4-fluorophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30839353
1-(4-fluorophenyl)-N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30859045
1-(4-fluorophenyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18279681
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide
CID 46364384
1-(4-fluorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16581233
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18271875
1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55863905
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
1-(4-fluorophenyl)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16601210
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 41223258

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 16590207) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1nn(-c2ccc(F)cc2)c2c1CCCC2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is MIOKETZSMRWHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-15-6-8-16(9-7-15)26-18-4-2-1-3-17(18)21(25-26)22(27)24-12-14-5-10-19-20(11-14)29-13-28-19/h5-11H,1-4,12-13H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 16590207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).