N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide

C21H19ClFN3O — CID 42957312

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide
SMILESO=C(NC1CCCc2c1cnn2Cc1ccccc1)c1ccc(Cl)cc1F
InChIInChI=1S/C21H19ClFN3O/c22-15-9-10-16(18(23)11-15)21(27)25-19-7-4-8-20-17(19)12-24-26(20)13-14-5-2-1-3-6-14/h1-3,5-6,9-12,19H,4,7-8,13H2,(H,25,27)
InChIKeyIBFIYNINBCSPHU-UHFFFAOYSA-N
MW383.85 g/mol
LogP4.53
Rot. Bonds4

About N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide (PubChem CID 42957312) has the molecular formula C21H19ClFN3O and a molecular weight of 383.85 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide
PubChem CID42957312
Molecular FormulaC21H19ClFN3O
Molecular Weight383.85 g/mol
Exact Mass383.12
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide
SMILESO=C(NC1CCCc2c1cnn2Cc1ccccc1)c1ccc(Cl)cc1F
InChIInChI=1S/C21H19ClFN3O/c22-15-9-10-16(18(23)11-15)21(27)25-19-7-4-8-20-17(19)12-24-26(20)13-14-5-2-1-3-6-14/h1-3,5-6,9-12,19H,4,7-8,13H2,(H,25,27)
InChIKeyIBFIYNINBCSPHU-UHFFFAOYSA-N
XLogP4.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide
CID 31899002
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
CID 55620439
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(diethylsulfamoyl)-2-fluorobenzamide
CID 55622374
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-hydroxy-5-methylbenzamide
CID 46416483
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903546
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-chloro-1-propan-2-ylpyrazole-4-carboxamide
CID 167848496
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(2-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 55637295
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-methylbenzamide
CID 31897730
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 46424971
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-1H-pyrazole-5-carboxamide
CID 94241603
N-[(4S)-1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]pyridine-4-carboxamide
CID 95856441
N-[1-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazine-2-carboxamide
CID 46962535

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide (CID 42957312) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide is O=C(NC1CCCc2c1cnn2Cc1ccccc1)c1ccc(Cl)cc1F.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide?
The InChIKey is IBFIYNINBCSPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O/c22-15-9-10-16(18(23)11-15)21(27)25-19-7-4-8-20-17(19)12-24-26(20)13-14-5-2-1-3-6-14/h1-3,5-6,9-12,19H,4,7-8,13H2,(H,25,27).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide has a molecular weight of 383.85 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide is sourced from PubChem (CID 42957312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).