5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide

C25H19ClF3N5O3 — CID 126962607

IUPAC5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCCO)c1cc(NC(=O)c2cc(-c3ccccn3)c(C(F)(F)F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H19ClF3N5O3/c26-19-13-18(25(27,28)29)16(20-8-4-5-9-30-20)12-17(19)23(36)32-22-14-21(24(37)31-10-11-35)33-34(22)15-6-2-1-3-7-15/h1-9,12-14,35H,10-11H2,(H,31,37)(H,32,36)
InChIKeyAJAIIHXDXVNPCD-UHFFFAOYSA-N
MW529.91 g/mol
LogP4.58
Rot. Bonds7

About 5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide

5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126962607) has the molecular formula C25H19ClF3N5O3 and a molecular weight of 529.91 g/mol. Its IUPAC name is 5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
PubChem CID126962607
Molecular FormulaC25H19ClF3N5O3
Molecular Weight529.91 g/mol
Exact Mass529.11
IUPAC Name5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCCO)c1cc(NC(=O)c2cc(-c3ccccn3)c(C(F)(F)F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H19ClF3N5O3/c26-19-13-18(25(27,28)29)16(20-8-4-5-9-30-20)12-17(19)23(36)32-22-14-21(24(37)31-10-11-35)33-34(22)15-6-2-1-3-7-15/h1-9,12-14,35H,10-11H2,(H,31,37)(H,32,36)
InChIKeyAJAIIHXDXVNPCD-UHFFFAOYSA-N
XLogP4.58
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.91
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide (CID 126962607) is 5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide is O=C(NCCO)c1cc(NC(=O)c2cc(-c3ccccn3)c(C(F)(F)F)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is AJAIIHXDXVNPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5O3/c26-19-13-18(25(27,28)29)16(20-8-4-5-9-30-20)12-17(19)23(36)32-22-14-21(24(37)31-10-11-35)33-34(22)15-6-2-1-3-7-15/h1-9,12-14,35H,10-11H2,(H,31,37)(H,32,36).
What are the key properties of 5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide?
5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 529.91 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).