N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide

C21H21BrClF2N5O — CID 19526817

IUPACN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1nn(Cc2cccc(NC(=O)Cn3nc(C(F)F)c(Cl)c3C3CC3)c2)c(C)c1Br
InChIInChI=1S/C21H21BrClF2N5O/c1-11-17(22)12(2)29(27-11)9-13-4-3-5-15(8-13)26-16(31)10-30-20(14-6-7-14)18(23)19(28-30)21(24)25/h3-5,8,14,21H,6-7,9-10H2,1-2H3,(H,26,31)
InChIKeyLURCNEQNRHWBNW-UHFFFAOYSA-N
MW512.79 g/mol
LogP5.61
Rot. Bonds7

About N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19526817) has the molecular formula C21H21BrClF2N5O and a molecular weight of 512.79 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19526817
Molecular FormulaC21H21BrClF2N5O
Molecular Weight512.79 g/mol
Exact Mass511.06
IUPAC NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1nn(Cc2cccc(NC(=O)Cn3nc(C(F)F)c(Cl)c3C3CC3)c2)c(C)c1Br
InChIInChI=1S/C21H21BrClF2N5O/c1-11-17(22)12(2)29(27-11)9-13-4-3-5-15(8-13)26-16(31)10-30-20(14-6-7-14)18(23)19(28-30)21(24)25/h3-5,8,14,21H,6-7,9-10H2,1-2H3,(H,26,31)
InChIKeyLURCNEQNRHWBNW-UHFFFAOYSA-N
XLogP5.61
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.79
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]acetamide
CID 19526821
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19526769
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-hydroxyphenyl)acetamide
CID 19524178
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetamide
CID 19520059
N-(4-acetylphenyl)-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
CID 19526729
2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485529
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19524064
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 19526692
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521311
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525621
4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 19585650
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19524059

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide (CID 19526817) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide is Cc1nn(Cc2cccc(NC(=O)Cn3nc(C(F)F)c(Cl)c3C3CC3)c2)c(C)c1Br.
What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is LURCNEQNRHWBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClF2N5O/c1-11-17(22)12(2)29(27-11)9-13-4-3-5-15(8-13)26-16(31)10-30-20(14-6-7-14)18(23)19(28-30)21(24)25/h3-5,8,14,21H,6-7,9-10H2,1-2H3,(H,26,31).
What are the key properties of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide?
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 512.79 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19526817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).