3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide

C15H10ClF2N3O — CID 137453536

IUPAC3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide
SMILESO=C(NCc1cccc2[nH]ncc12)c1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C15H10ClF2N3O/c16-11-4-9(5-12(17)14(11)18)15(22)19-6-8-2-1-3-13-10(8)7-20-21-13/h1-5,7H,6H2,(H,19,22)(H,20,21)
InChIKeyXPJVNGBSGQTWNX-UHFFFAOYSA-N
MW321.71 g/mol
LogP3.42
Rot. Bonds3

About 3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide

3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide (PubChem CID 137453536) has the molecular formula C15H10ClF2N3O and a molecular weight of 321.71 g/mol. Its IUPAC name is 3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide
PubChem CID137453536
Molecular FormulaC15H10ClF2N3O
Molecular Weight321.71 g/mol
Exact Mass321.05
IUPAC Name3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide
SMILESO=C(NCc1cccc2[nH]ncc12)c1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C15H10ClF2N3O/c16-11-4-9(5-12(17)14(11)18)15(22)19-6-8-2-1-3-13-10(8)7-20-21-13/h1-5,7H,6H2,(H,19,22)(H,20,21)
InChIKeyXPJVNGBSGQTWNX-UHFFFAOYSA-N
XLogP3.42
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4,5-dichloro-N-(1H-indazol-4-ylmethyl)thiophene-2-carboxamide
CID 137453812
4-chloro-N-[(3-chlorophenyl)methyl]-1H-indazole-6-carboxamide
CID 59292119
3,4,5-trifluoro-N-[(2-hydroxyphenyl)methyl]benzamide
CID 115735463
3,4,5-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 63186397
3-chloro-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 81421879
(2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid
CID 68819713
3-chloro-4-fluoro-N-[(2-hydroxyphenyl)methyl]benzamide
CID 115732894
6-amino-5-chloro-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide
CID 55043681
N-[[2-(aminomethyl)phenyl]methyl]-3,4,5-trifluorobenzamide
CID 63186443
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-chlorobenzamide
CID 79530127
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,4-dichlorobenzamide
CID 79530307
3,5-difluoro-4-(methylamino)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 63185983

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide?
The IUPAC name of 3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide (CID 137453536) is 3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide is O=C(NCc1cccc2[nH]ncc12)c1cc(F)c(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide?
The InChIKey is XPJVNGBSGQTWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2N3O/c16-11-4-9(5-12(17)14(11)18)15(22)19-6-8-2-1-3-13-10(8)7-20-21-13/h1-5,7H,6H2,(H,19,22)(H,20,21).
What are the key properties of 3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide?
3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide has a molecular weight of 321.71 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5-difluoro-N-(1H-indazol-4-ylmethyl)benzamide is sourced from PubChem (CID 137453536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).