N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide

C19H15BrClF2N3O — CID 35278379

IUPACN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide
SMILESCc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H15BrClF2N3O/c1-10-18(24-19(27)14-7-16(22)17(23)8-15(14)21)11(2)26(25-10)9-12-3-5-13(20)6-4-12/h3-8H,9H2,1-2H3,(H,24,27)
InChIKeyRMBXGAFNUJXNMN-UHFFFAOYSA-N
MW454.70 g/mol
LogP5.49
Rot. Bonds4

About N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide

N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide (PubChem CID 35278379) has the molecular formula C19H15BrClF2N3O and a molecular weight of 454.70 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide
PubChem CID35278379
Molecular FormulaC19H15BrClF2N3O
Molecular Weight454.70 g/mol
Exact Mass453.01
IUPAC NameN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide
SMILESCc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H15BrClF2N3O/c1-10-18(24-19(27)14-7-16(22)17(23)8-15(14)21)11(2)26(25-10)9-12-3-5-13(20)6-4-12/h3-8H,9H2,1-2H3,(H,24,27)
InChIKeyRMBXGAFNUJXNMN-UHFFFAOYSA-N
XLogP5.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 118171051
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-fluorobenzamide
CID 17088839
3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088711
6-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118170976
7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171120
N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide
CID 118171132
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19409760
7-bromo-2-cyclopropyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 118171105
2,4-dichloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19411943
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088754
6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118170912
5-chloro-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methoxybenzamide
CID 19341336

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide (CID 35278379) is N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide is Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide?
The InChIKey is RMBXGAFNUJXNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClF2N3O/c1-10-18(24-19(27)14-7-16(22)17(23)8-15(14)21)11(2)26(25-10)9-12-3-5-13(20)6-4-12/h3-8H,9H2,1-2H3,(H,24,27).
What are the key properties of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide?
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide has a molecular weight of 454.70 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide is sourced from PubChem (CID 35278379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).