N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide

C20H15BrClF4N3O2 — CID 19287273

IUPACN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESO=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C20H15BrClF4N3O2/c21-15-9-29(8-14-16(22)5-2-6-17(14)23)28-18(15)27-19(30)13-4-1-3-12(7-13)10-31-11-20(24,25)26/h1-7,9H,8,10-11H2,(H,27,28,30)
InChIKeyGBFHOMAJNIXBPJ-UHFFFAOYSA-N
MW520.71 g/mol
LogP5.82
Rot. Bonds7

About N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide (PubChem CID 19287273) has the molecular formula C20H15BrClF4N3O2 and a molecular weight of 520.71 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
PubChem CID19287273
Molecular FormulaC20H15BrClF4N3O2
Molecular Weight520.71 g/mol
Exact Mass519.00
IUPAC NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESO=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C20H15BrClF4N3O2/c21-15-9-29(8-14-16(22)5-2-6-17(14)23)28-18(15)27-19(30)13-4-1-3-12(7-13)10-31-11-20(24,25)26/h1-7,9H,8,10-11H2,(H,27,28,30)
InChIKeyGBFHOMAJNIXBPJ-UHFFFAOYSA-N
XLogP5.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19287277
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19407248
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19287355
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19287359
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19284224
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19287286
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 19287342
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506854
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19287053
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-bromophenoxy)methyl]benzamide
CID 19287484
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
CID 19287258
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19287405

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide (CID 19287273) is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The canonical SMILES for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide is O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1cccc(COCC(F)(F)F)c1.
What is the InChIKey of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The InChIKey is GBFHOMAJNIXBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClF4N3O2/c21-15-9-29(8-14-16(22)5-2-6-17(14)23)28-18(15)27-19(30)13-4-1-3-12(7-13)10-31-11-20(24,25)26/h1-7,9H,8,10-11H2,(H,27,28,30).
What are the key properties of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide has a molecular weight of 520.71 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide is sourced from PubChem (CID 19287273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).