N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H16BrClF4N6O2 — CID 19287415

IUPACN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4nn(Cc5c(F)cccc5Cl)cc4Br)c3n2)cc1
InChIInChI=1S/C25H16BrClF4N6O2/c1-39-14-7-5-13(6-8-14)20-9-21(25(29,30)31)37-23(33-20)15(10-32-37)24(38)34-22-17(26)12-36(35-22)11-16-18(27)3-2-4-19(16)28/h2-10,12H,11H2,1H3,(H,34,35,38)
InChIKeyKDQMDWNVFVBAGJ-UHFFFAOYSA-N
MW623.79 g/mol
LogP6.48
Rot. Bonds6

About N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19287415) has the molecular formula C25H16BrClF4N6O2 and a molecular weight of 623.79 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19287415
Molecular FormulaC25H16BrClF4N6O2
Molecular Weight623.79 g/mol
Exact Mass622.01
IUPAC NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4nn(Cc5c(F)cccc5Cl)cc4Br)c3n2)cc1
InChIInChI=1S/C25H16BrClF4N6O2/c1-39-14-7-5-13(6-8-14)20-9-21(25(29,30)31)37-23(33-20)15(10-32-37)24(38)34-22-17(26)12-36(35-22)11-16-18(27)3-2-4-19(16)28/h2-10,12H,11H2,1H3,(H,34,35,38)
InChIKeyKDQMDWNVFVBAGJ-UHFFFAOYSA-N
XLogP6.48
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.79
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19287727
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19287408
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19461899
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19287409
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19397809
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19404106
N-(1-benzylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19397593
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19392694
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19337399
N-[2-(4-bromopyrazol-1-yl)ethyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19282996
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19340659
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19394225

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19287415) is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4nn(Cc5c(F)cccc5Cl)cc4Br)c3n2)cc1.
What is the InChIKey of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KDQMDWNVFVBAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrClF4N6O2/c1-39-14-7-5-13(6-8-14)20-9-21(25(29,30)31)37-23(33-20)15(10-32-37)24(38)34-22-17(26)12-36(35-22)11-16-18(27)3-2-4-19(16)28/h2-10,12H,11H2,1H3,(H,34,35,38).
What are the key properties of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 623.79 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19287415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).