N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide

C19H17BrFN3O — CID 19287651

IUPACN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)cc1C
InChIInChI=1S/C19H17BrFN3O/c1-12-7-8-14(9-13(12)2)19(25)22-18-16(20)11-24(23-18)10-15-5-3-4-6-17(15)21/h3-9,11H,10H2,1-2H3,(H,22,23,25)
InChIKeyBMJYFXGLRUGIMS-UHFFFAOYSA-N
MW402.27 g/mol
LogP4.70
Rot. Bonds4

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

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide (PubChem CID 19287651) has the molecular formula C19H17BrFN3O and a molecular weight of 402.27 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
PubChem CID19287651
Molecular FormulaC19H17BrFN3O
Molecular Weight402.27 g/mol
Exact Mass401.05
IUPAC NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)cc1C
InChIInChI=1S/C19H17BrFN3O/c1-12-7-8-14(9-13(12)2)19(25)22-18-16(20)11-24(23-18)10-15-5-3-4-6-17(15)21/h3-9,11H,10H2,1-2H3,(H,22,23,25)
InChIKeyBMJYFXGLRUGIMS-UHFFFAOYSA-N
XLogP4.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 19409434
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19287718
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19287534
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166391483
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxy-2-methylbenzamide
CID 19287650
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide
CID 19287458
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-bromophenoxy)methyl]benzamide
CID 19287484
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19287518
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 166391428
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 19287185
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19287546
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide (CID 19287651) is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)cc1C.
What is the InChIKey of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide?
The InChIKey is BMJYFXGLRUGIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O/c1-12-7-8-14(9-13(12)2)19(25)22-18-16(20)11-24(23-18)10-15-5-3-4-6-17(15)21/h3-9,11H,10H2,1-2H3,(H,22,23,25).
What are the key properties of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide?
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide has a molecular weight of 402.27 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 19287651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).