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

C17H12BrClFN3O — CID 19403014

IUPAC3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)c1cccc(Br)c1
InChIInChI=1S/C17H12BrClFN3O/c18-13-3-1-2-11(8-13)17(24)21-16-6-7-23(22-16)10-12-4-5-14(20)9-15(12)19/h1-9H,10H2,(H,21,22,24)
InChIKeyBFWAPTAGFRPFCO-UHFFFAOYSA-N
MW408.66 g/mol
LogP4.74
Rot. Bonds4

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

3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19403014) has the molecular formula C17H12BrClFN3O and a molecular weight of 408.66 g/mol. Its IUPAC name is 3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID19403014
Molecular FormulaC17H12BrClFN3O
Molecular Weight408.66 g/mol
Exact Mass406.98
IUPAC Name3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)c1cccc(Br)c1
InChIInChI=1S/C17H12BrClFN3O/c18-13-3-1-2-11(8-13)17(24)21-16-6-7-23(22-16)10-12-4-5-14(20)9-15(12)19/h1-9H,10H2,(H,21,22,24)
InChIKeyBFWAPTAGFRPFCO-UHFFFAOYSA-N
XLogP4.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.66
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19402974
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19402865
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19267425
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-chlorophenoxy)methyl]benzamide
CID 19402873
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19403024
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 4773476
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide
CID 19476749
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methoxybenzamide
CID 19402880
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-ethylbutanamide
CID 19402868
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401326
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472169
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268314

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19403014) is 3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide is O=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is BFWAPTAGFRPFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFN3O/c18-13-3-1-2-11(8-13)17(24)21-16-6-7-23(22-16)10-12-4-5-14(20)9-15(12)19/h1-9H,10H2,(H,21,22,24).
What are the key properties of 3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide?
3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 408.66 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19403014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).