N-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide

C22H16ClF2N3O2 — CID 137210066

IUPACN-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2[nH]nc(-c3cc(F)c(O)c(F)c3)c2c1)c1cccc(Cl)c1
InChIInChI=1S/C22H16ClF2N3O2/c1-11(12-3-2-4-15(23)7-12)26-22(30)13-5-6-19-16(8-13)20(28-27-19)14-9-17(24)21(29)18(25)10-14/h2-11,29H,1H3,(H,26,30)(H,27,28)
InChIKeyGXIVZOBZHLSGHF-UHFFFAOYSA-N
MW427.84 g/mol
LogP5.36
Rot. Bonds4

About N-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide

N-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide (PubChem CID 137210066) has the molecular formula C22H16ClF2N3O2 and a molecular weight of 427.84 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide
PubChem CID137210066
Molecular FormulaC22H16ClF2N3O2
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2[nH]nc(-c3cc(F)c(O)c(F)c3)c2c1)c1cccc(Cl)c1
InChIInChI=1S/C22H16ClF2N3O2/c1-11(12-3-2-4-15(23)7-12)26-22(30)13-5-6-19-16(8-13)20(28-27-19)14-9-17(24)21(29)18(25)10-14/h2-11,29H,1H3,(H,26,30)(H,27,28)
InChIKeyGXIVZOBZHLSGHF-UHFFFAOYSA-N
XLogP5.36
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.84
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1r)-1-(2-Chlorophenyl)propyl]-3-{4-[(1-Methylpiperidin-4-Yl)oxy]phenyl}-1h-Indazole-5-Carboxamide
CID 86711023
N-benzyl-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137349251
3-benzyl-N-[(4-chlorophenyl)methyl]-6-hydroxy-N-methyl-1H-indazole-5-carboxamide
CID 137630322
N-Benzyl-6-Hydroxy-N-Methyl-3-(3-Methylbenzyl)-1h-Indazole-5-Carboxamide
CID 135566719
N-[(4-fluorophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630303
N-[(3-fluorophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630306
N-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630307
N-[(3,4-difluorophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630318
3-benzyl-6-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630323
3-benzyl-N-[(4-ethylphenyl)methyl]-6-hydroxy-N-methyl-1H-indazole-5-carboxamide
CID 137630324
N-[(2-bromophenyl)methyl]-3-[(3-chlorophenyl)methyl]-6-hydroxy-N-methyl-1H-indazole-5-carboxamide
CID 137630327
3-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-6-hydroxy-N-methyl-1H-indazole-5-carboxamide
CID 137630328

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide (CID 137210066) is N-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide is CC(NC(=O)c1ccc2[nH]nc(-c3cc(F)c(O)c(F)c3)c2c1)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide?
The InChIKey is GXIVZOBZHLSGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O2/c1-11(12-3-2-4-15(23)7-12)26-22(30)13-5-6-19-16(8-13)20(28-27-19)14-9-17(24)21(29)18(25)10-14/h2-11,29H,1H3,(H,26,30)(H,27,28).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide?
N-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide has a molecular weight of 427.84 g/mol, XLogP of 5.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 137210066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).