N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide

C12H7BrCl2F3N3O — CID 19345119

IUPACN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)C(F)(F)F
InChIInChI=1S/C12H7BrCl2F3N3O/c13-7-5-21(4-6-1-2-8(14)9(15)3-6)20-10(7)19-11(22)12(16,17)18/h1-3,5H,4H2,(H,19,20,22)
InChIKeyMOUBZQJDIFCOKI-UHFFFAOYSA-N
MW417.01 g/mol
LogP4.50
Rot. Bonds3

About N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 19345119) has the molecular formula C12H7BrCl2F3N3O and a molecular weight of 417.01 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
PubChem CID19345119
Molecular FormulaC12H7BrCl2F3N3O
Molecular Weight417.01 g/mol
Exact Mass414.91
IUPAC NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)C(F)(F)F
InChIInChI=1S/C12H7BrCl2F3N3O/c13-7-5-21(4-6-1-2-8(14)9(15)3-6)20-10(7)19-11(22)12(16,17)18/h1-3,5H,4H2,(H,19,20,22)
InChIKeyMOUBZQJDIFCOKI-UHFFFAOYSA-N
XLogP4.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.01
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267982
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19392822
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19287096
4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19345019
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)acetamide
CID 19524643
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524948
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563629
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496849
1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405770
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide
CID 19517832
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345139
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476152

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide (CID 19345119) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide is O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)C(F)(F)F.
What is the InChIKey of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is MOUBZQJDIFCOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl2F3N3O/c13-7-5-21(4-6-1-2-8(14)9(15)3-6)20-10(7)19-11(22)12(16,17)18/h1-3,5H,4H2,(H,19,20,22).
What are the key properties of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide?
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 417.01 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19345119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).