N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide

C20H14BrClF3N5OS — CID 19496902

IUPACN-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(Br)cc2)cc1Cl)c1cc(Cn2ccc(C(F)(F)F)n2)cs1
InChIInChI=1S/C20H14BrClF3N5OS/c21-14-3-1-12(2-4-14)8-30-10-15(22)18(28-30)26-19(31)16-7-13(11-32-16)9-29-6-5-17(27-29)20(23,24)25/h1-7,10-11H,8-9H2,(H,26,28,31)
InChIKeyVEOIRWREICRRCS-UHFFFAOYSA-N
MW544.78 g/mol
LogP5.92
Rot. Bonds6

About N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide

N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 19496902) has the molecular formula C20H14BrClF3N5OS and a molecular weight of 544.78 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
PubChem CID19496902
Molecular FormulaC20H14BrClF3N5OS
Molecular Weight544.78 g/mol
Exact Mass542.97
IUPAC NameN-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(Br)cc2)cc1Cl)c1cc(Cn2ccc(C(F)(F)F)n2)cs1
InChIInChI=1S/C20H14BrClF3N5OS/c21-14-3-1-12(2-4-14)8-30-10-15(22)18(28-30)26-19(31)16-7-13(11-32-16)9-29-6-5-17(27-29)20(23,24)25/h1-7,10-11H,8-9H2,(H,26,28,31)
InChIKeyVEOIRWREICRRCS-UHFFFAOYSA-N
XLogP5.92
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496849
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496840
N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496799
N-(4-acetylphenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496796
N-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496760
N-(3-fluorophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496827
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496858
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496783
4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19398624
methyl 5-methyl-2-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carbonyl]amino]thiophene-3-carboxylate
CID 19496825
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496897
N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496798

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide (CID 19496902) is N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide is O=C(Nc1nn(Cc2ccc(Br)cc2)cc1Cl)c1cc(Cn2ccc(C(F)(F)F)n2)cs1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is VEOIRWREICRRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClF3N5OS/c21-14-3-1-12(2-4-14)8-30-10-15(22)18(28-30)26-19(31)16-7-13(11-32-16)9-29-6-5-17(27-29)20(23,24)25/h1-7,10-11H,8-9H2,(H,26,28,31).
What are the key properties of N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide?
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 544.78 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19496902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).