3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H18BrF3N6O — CID 19464021

IUPAC3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c(Br)c2n1
InChIInChI=1S/C25H18BrF3N6O/c1-15-12-19(25(27,28)29)35-23(31-15)20(26)22(33-35)24(36)30-13-17-14-34(18-10-6-3-7-11-18)32-21(17)16-8-4-2-5-9-16/h2-12,14H,13H2,1H3,(H,30,36)
InChIKeyMJNIHMORESRMAL-UHFFFAOYSA-N
MW555.36 g/mol
LogP5.60
Rot. Bonds5

About 3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19464021) has the molecular formula C25H18BrF3N6O and a molecular weight of 555.36 g/mol. Its IUPAC name is 3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19464021
Molecular FormulaC25H18BrF3N6O
Molecular Weight555.36 g/mol
Exact Mass554.07
IUPAC Name3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c(Br)c2n1
InChIInChI=1S/C25H18BrF3N6O/c1-15-12-19(25(27,28)29)35-23(31-15)20(26)22(33-35)24(36)30-13-17-14-34(18-10-6-3-7-11-18)32-21(17)16-8-4-2-5-9-16/h2-12,14H,13H2,1H3,(H,30,36)
InChIKeyMJNIHMORESRMAL-UHFFFAOYSA-N
XLogP5.60
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.36
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-(2-hydroxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462348
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide
CID 19503786
4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide
CID 19262748
3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1049296
N-(1-benzyl-1,2,4-triazol-3-yl)-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464160
3-bromo-N-(3-hydroxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464249
3-bromo-5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462361
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279614
4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 19288857
3-bromo-N-(3-methoxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462399
3-bromo-N-cyclohexyl-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464062
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 31536512

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19464021) is 3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C(F)(F)F)n2nc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c(Br)c2n1.
What is the InChIKey of 3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MJNIHMORESRMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrF3N6O/c1-15-12-19(25(27,28)29)35-23(31-15)20(26)22(33-35)24(36)30-13-17-14-34(18-10-6-3-7-11-18)32-21(17)16-8-4-2-5-9-16/h2-12,14H,13H2,1H3,(H,30,36).
What are the key properties of 3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 555.36 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19464021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).