2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide

C26H18ClF3N6O — CID 91933847

IUPAC2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(-c4ccncc4)nn3-c3ccccc3)c(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C26H18ClF3N6O/c1-35-12-9-22(33-35)18-13-19(21(27)14-20(18)26(28,29)30)25(37)32-24-15-23(16-7-10-31-11-8-16)34-36(24)17-5-3-2-4-6-17/h2-15H,1H3,(H,32,37)
InChIKeyYPTJLKAUNVFXEA-UHFFFAOYSA-N
MW522.92 g/mol
LogP6.26
Rot. Bonds5

About 2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide

2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide (PubChem CID 91933847) has the molecular formula C26H18ClF3N6O and a molecular weight of 522.92 g/mol. Its IUPAC name is 2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide
PubChem CID91933847
Molecular FormulaC26H18ClF3N6O
Molecular Weight522.92 g/mol
Exact Mass522.12
IUPAC Name2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(-c4ccncc4)nn3-c3ccccc3)c(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C26H18ClF3N6O/c1-35-12-9-22(33-35)18-13-19(21(27)14-20(18)26(28,29)30)25(37)32-24-15-23(16-7-10-31-11-8-16)34-36(24)17-5-3-2-4-6-17/h2-15H,1H3,(H,32,37)
InChIKeyYPTJLKAUNVFXEA-UHFFFAOYSA-N
XLogP6.26
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.92
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide (CID 91933847) is 2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cc(-c4ccncc4)nn3-c3ccccc3)c(Cl)cc2C(F)(F)F)n1.
What is the InChIKey of 2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is YPTJLKAUNVFXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N6O/c1-35-12-9-22(33-35)18-13-19(21(27)14-20(18)26(28,29)30)25(37)32-24-15-23(16-7-10-31-11-8-16)34-36(24)17-5-3-2-4-6-17/h2-15H,1H3,(H,32,37).
What are the key properties of 2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide?
2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 522.92 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1-methylpyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91933847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).