N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C18H13BrF3N3O2 — CID 132576443

IUPACN-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2Oc2ccccc2Br)c(C(F)(F)F)n1
InChIInChI=1S/C18H13BrF3N3O2/c1-25-10-11(16(24-25)18(20,21)22)17(26)23-13-7-3-5-9-15(13)27-14-8-4-2-6-12(14)19/h2-10H,1H3,(H,23,26)
InChIKeyHPKXSSFQEPOZIN-UHFFFAOYSA-N
MW440.22 g/mol
LogP5.25
Rot. Bonds4

About N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 132576443) has the molecular formula C18H13BrF3N3O2 and a molecular weight of 440.22 g/mol. Its IUPAC name is N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID132576443
Molecular FormulaC18H13BrF3N3O2
Molecular Weight440.22 g/mol
Exact Mass439.01
IUPAC NameN-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2Oc2ccccc2Br)c(C(F)(F)F)n1
InChIInChI=1S/C18H13BrF3N3O2/c1-25-10-11(16(24-25)18(20,21)22)17(26)23-13-7-3-5-9-15(13)27-14-8-4-2-6-12(14)19/h2-10H,1H3,(H,23,26)
InChIKeyHPKXSSFQEPOZIN-UHFFFAOYSA-N
XLogP5.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.22
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 11575927
1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 59559824
N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008385
1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 72611272
1-methyl-N-[2-(3-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150231794
N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68915098
N-(2-fluoro-4-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166193265
N-[2-(3-cyclopropylcyclobutyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 70888464
N-(2,5-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008319
N-[2-(2-cyclopropylcyclopropyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 16718598
N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 161349941
N-[4-fluoro-2-(4-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66917224

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 132576443) is N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccccc2Oc2ccccc2Br)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HPKXSSFQEPOZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O2/c1-25-10-11(16(24-25)18(20,21)22)17(26)23-13-7-3-5-9-15(13)27-14-8-4-2-6-12(14)19/h2-10H,1H3,(H,23,26).
What are the key properties of N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 440.22 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 132576443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).