N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C23H18F3N5O2 — CID 118392831

IUPACN-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC(=O)n1cc(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C23H18F3N5O2/c1-14(32)31-13-20(21(29-31)15-6-4-3-5-7-15)27-22(33)16-8-9-18(23(24,25)26)17(12-16)19-10-11-30(2)28-19/h3-13H,1-2H3,(H,27,33)
InChIKeyKBJDTUOBUBZHMD-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.88
Rot. Bonds4

About N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392831) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392831
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC NameN-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC(=O)n1cc(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C23H18F3N5O2/c1-14(32)31-13-20(21(29-31)15-6-4-3-5-7-15)27-22(33)16-8-9-18(23(24,25)26)17(12-16)19-10-11-30(2)28-19/h3-13H,1-2H3,(H,27,33)
InChIKeyKBJDTUOBUBZHMD-UHFFFAOYSA-N
XLogP4.88
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118392831) is N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is CC(=O)n1cc(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c(-c2ccccc2)n1.
What is the InChIKey of N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is KBJDTUOBUBZHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-14(32)31-13-20(21(29-31)15-6-4-3-5-7-15)27-22(33)16-8-9-18(23(24,25)26)17(12-16)19-10-11-30(2)28-19/h3-13H,1-2H3,(H,27,33).
What are the key properties of N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 453.42 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).