N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

C25H18BrCl2FN6O — CID 19485052

IUPACN-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1nn(CC(=O)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)c2nccc(-c3ccc(F)cc3)c12
InChIInChI=1S/C25H18BrCl2FN6O/c1-14-23-19(15-3-6-18(29)7-4-15)8-9-30-25(23)35(32-14)13-22(36)31-24-20(26)12-34(33-24)11-16-2-5-17(27)10-21(16)28/h2-10,12H,11,13H2,1H3,(H,31,33,36)
InChIKeyDTBVJRPTGLROSC-UHFFFAOYSA-N
MW588.27 g/mol
LogP6.50
Rot. Bonds6

About N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19485052) has the molecular formula C25H18BrCl2FN6O and a molecular weight of 588.27 g/mol. Its IUPAC name is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19485052
Molecular FormulaC25H18BrCl2FN6O
Molecular Weight588.27 g/mol
Exact Mass586.01
IUPAC NameN-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1nn(CC(=O)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)c2nccc(-c3ccc(F)cc3)c12
InChIInChI=1S/C25H18BrCl2FN6O/c1-14-23-19(15-3-6-18(29)7-4-15)8-9-30-25(23)35(32-14)13-22(36)31-24-20(26)12-34(33-24)11-16-2-5-17(27)10-21(16)28/h2-10,12H,11,13H2,1H3,(H,31,33,36)
InChIKeyDTBVJRPTGLROSC-UHFFFAOYSA-N
XLogP6.50
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.27
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485065
N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19481970
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19505953
N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19487188
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19505987
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506098
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19469908
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19484919
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19482172
N-(2,6-dimethylphenyl)-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19484935
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 19485119
N-(1-ethylpyrazol-4-yl)-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485199

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19485052) is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1nn(CC(=O)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)c2nccc(-c3ccc(F)cc3)c12.
What is the InChIKey of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is DTBVJRPTGLROSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrCl2FN6O/c1-14-23-19(15-3-6-18(29)7-4-15)8-9-30-25(23)35(32-14)13-22(36)31-24-20(26)12-34(33-24)11-16-2-5-17(27)10-21(16)28/h2-10,12H,11,13H2,1H3,(H,31,33,36).
What are the key properties of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 588.27 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19485052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).