3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide

C24H18ClFN6O — CID 25234486

IUPAC3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide
SMILESCc1c(F)cc(C(=O)Nc2ccnn2C)cc1-c1ccc2c(c1)nnn2-c1ccccc1Cl
InChIInChI=1S/C24H18ClFN6O/c1-14-17(11-16(12-19(14)26)24(33)28-23-9-10-27-31(23)2)15-7-8-22-20(13-15)29-30-32(22)21-6-4-3-5-18(21)25/h3-13H,1-2H3,(H,28,33)
InChIKeyVGVSAOHVMMHDHA-UHFFFAOYSA-N
MW460.90 g/mol
LogP5.17
Rot. Bonds4

About 3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide

3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide (PubChem CID 25234486) has the molecular formula C24H18ClFN6O and a molecular weight of 460.90 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide
PubChem CID25234486
Molecular FormulaC24H18ClFN6O
Molecular Weight460.90 g/mol
Exact Mass460.12
IUPAC Name3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide
SMILESCc1c(F)cc(C(=O)Nc2ccnn2C)cc1-c1ccc2c(c1)nnn2-c1ccccc1Cl
InChIInChI=1S/C24H18ClFN6O/c1-14-17(11-16(12-19(14)26)24(33)28-23-9-10-27-31(23)2)15-7-8-22-20(13-15)29-30-32(22)21-6-4-3-5-18(21)25/h3-13H,1-2H3,(H,28,33)
InChIKeyVGVSAOHVMMHDHA-UHFFFAOYSA-N
XLogP5.17
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.90
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide (CID 25234486) is 3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide is Cc1c(F)cc(C(=O)Nc2ccnn2C)cc1-c1ccc2c(c1)nnn2-c1ccccc1Cl.
What is the InChIKey of 3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide?
The InChIKey is VGVSAOHVMMHDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O/c1-14-17(11-16(12-19(14)26)24(33)28-23-9-10-27-31(23)2)15-7-8-22-20(13-15)29-30-32(22)21-6-4-3-5-18(21)25/h3-13H,1-2H3,(H,28,33).
What are the key properties of 3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide?
3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide has a molecular weight of 460.90 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)benzotriazol-5-yl]-5-fluoro-4-methyl-N-(2-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 25234486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).