7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C27H21BrFN5O2 — CID 135410418

IUPAC7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cc(Br)ccc2F)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C27H21BrFN5O2/c1-16-23(27(36)33-19-10-6-3-7-11-19)24(20-14-17(28)12-13-22(20)29)34-25(31-16)21(15-30-34)26(35)32-18-8-4-2-5-9-18/h2-15,24,31H,1H3,(H,32,35)(H,33,36)
InChIKeyBEPXYJBXZRIQDV-UHFFFAOYSA-N
MW546.40 g/mol
LogP5.96
Rot. Bonds5

About 7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 135410418) has the molecular formula C27H21BrFN5O2 and a molecular weight of 546.40 g/mol. Its IUPAC name is 7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID135410418
Molecular FormulaC27H21BrFN5O2
Molecular Weight546.40 g/mol
Exact Mass545.09
IUPAC Name7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cc(Br)ccc2F)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C27H21BrFN5O2/c1-16-23(27(36)33-19-10-6-3-7-11-19)24(20-14-17(28)12-13-22(20)29)34-25(31-16)21(15-30-34)26(35)32-18-8-4-2-5-9-18/h2-15,24,31H,1H3,(H,32,35)(H,33,36)
InChIKeyBEPXYJBXZRIQDV-UHFFFAOYSA-N
XLogP5.96
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.40
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-(5-Bromo-2-fluorophenyl)-N6-(2,4-dimethylphenyl)-5-methyl-N3-(4-methylphenyl)-4H,7H-pyrazolo[1,5-A]pyrimidine-3,6-dicarboxamide
CID 135410433
5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4614575
[4-(4-Fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135453443
3-bromo-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
CID 135469551
9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
CID 135515466
[7-(3,5-Dimethylphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135843968
5-(2-Fluoro-benzoylamino)-1-phenyl-1H-pyrazole-4-carboxylic acid diethylamide
CID 1350803
7-(4-ethylphenyl)-5-methyl-N~3~-(4-methylphenyl)-N~6~-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135410428
N6-(2,4-Dimethylphenyl)-N3-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4H,7H-pyrazolo[1,5-A]pyrimidine-3,6-dicarboxamide
CID 135410442
N6-(4-Chlorophenyl)-5-methyl-N3,7-diphenyl-4H,7H-pyrazolo[1,5-A]pyrimidine-3,6-dicarboxamide
CID 135416457
5-amino-N-[[4-[[(2S)-1-(4-bromoanilino)-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 162655242
5-(4-Bromophenyl)-6-(2-fluorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 2047201

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 135410418) is 7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cc(Br)ccc2F)n2ncc(C(=O)Nc3ccccc3)c2N1.
What is the InChIKey of 7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is BEPXYJBXZRIQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrFN5O2/c1-16-23(27(36)33-19-10-6-3-7-11-19)24(20-14-17(28)12-13-22(20)29)34-25(31-16)21(15-30-34)26(35)32-18-8-4-2-5-9-18/h2-15,24,31H,1H3,(H,32,35)(H,33,36).
What are the key properties of 7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 546.40 g/mol, XLogP of 5.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-fluorophenyl)-5-methyl-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 135410418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).