N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide

C19H14BrF4N3O — CID 2809416

IUPACN-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide
SMILESCn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Cc1ccccc1F
InChIInChI=1S/C19H14BrF4N3O/c1-27-18(25-15(28)10-12-4-2-3-5-14(12)21)16(17(26-27)19(22,23)24)11-6-8-13(20)9-7-11/h2-9H,10H2,1H3,(H,25,28)
InChIKeyHUTCSBYDLJZROS-UHFFFAOYSA-N
MW456.24 g/mol
LogP5.19
Rot. Bonds4

About N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide

N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide (PubChem CID 2809416) has the molecular formula C19H14BrF4N3O and a molecular weight of 456.24 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide
PubChem CID2809416
Molecular FormulaC19H14BrF4N3O
Molecular Weight456.24 g/mol
Exact Mass455.03
IUPAC NameN-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide
SMILESCn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Cc1ccccc1F
InChIInChI=1S/C19H14BrF4N3O/c1-27-18(25-15(28)10-12-4-2-3-5-14(12)21)16(17(26-27)19(22,23)24)11-6-8-13(20)9-7-11/h2-9H,10H2,1H3,(H,25,28)
InChIKeyHUTCSBYDLJZROS-UHFFFAOYSA-N
XLogP5.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.24
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide?
The IUPAC name of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide (CID 2809416) is N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide is Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Cc1ccccc1F.
What is the InChIKey of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide?
The InChIKey is HUTCSBYDLJZROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF4N3O/c1-27-18(25-15(28)10-12-4-2-3-5-14(12)21)16(17(26-27)19(22,23)24)11-6-8-13(20)9-7-11/h2-9H,10H2,1H3,(H,25,28).
What are the key properties of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide?
N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide has a molecular weight of 456.24 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 2809416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).