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

C22H15Br2F3N4O2 — CID 1221193

IUPAC3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc3c2Br)cc1
InChIInChI=1S/C22H15Br2F3N4O2/c1-33-15-8-2-12(3-9-15)11-28-21(32)19-18(24)20-29-16(13-4-6-14(23)7-5-13)10-17(22(25,26)27)31(20)30-19/h2-10H,11H2,1H3,(H,28,32)
InChIKeyVXGYIXYDVNUBIC-UHFFFAOYSA-N
MW584.19 g/mol
LogP5.88
Rot. Bonds5

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

3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1221193) has the molecular formula C22H15Br2F3N4O2 and a molecular weight of 584.19 g/mol. Its IUPAC name is 3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1221193
Molecular FormulaC22H15Br2F3N4O2
Molecular Weight584.19 g/mol
Exact Mass581.95
IUPAC Name3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc3c2Br)cc1
InChIInChI=1S/C22H15Br2F3N4O2/c1-33-15-8-2-12(3-9-15)11-28-21(32)19-18(24)20-29-16(13-4-6-14(23)7-5-13)10-17(22(25,26)27)31(20)30-19/h2-10H,11H2,1H3,(H,28,32)
InChIKeyVXGYIXYDVNUBIC-UHFFFAOYSA-N
XLogP5.88
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.19
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-5-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4624342
3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1049296
3-bromo-N-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1100815
3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111280
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19404106
[(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 87282324
[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1111276
ethyl 2-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4052384
N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3791839
3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 68960021
N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4520457
5-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814959

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1221193) is 3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc3c2Br)cc1.
What is the InChIKey of 3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VXGYIXYDVNUBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2F3N4O2/c1-33-15-8-2-12(3-9-15)11-28-21(32)19-18(24)20-29-16(13-4-6-14(23)7-5-13)10-17(22(25,26)27)31(20)30-19/h2-10H,11H2,1H3,(H,28,32).
What are the key properties of 3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 584.19 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1221193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).