methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate

C25H18BrN5O2 — CID 66739679

IUPACmethyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)cc1
InChIInChI=1S/C25H18BrN5O2/c1-33-25(32)17-9-7-16(8-10-17)22-21(26)23(27)31-24(30-22)19(14-29-31)18-11-12-20(28-13-18)15-5-3-2-4-6-15/h2-14H,27H2,1H3
InChIKeyFQCUUPMSVIYVDC-UHFFFAOYSA-N
MW500.36 g/mol
LogP5.26
Rot. Bonds4

About methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate

methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (PubChem CID 66739679) has the molecular formula C25H18BrN5O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
PubChem CID66739679
Molecular FormulaC25H18BrN5O2
Molecular Weight500.36 g/mol
Exact Mass499.06
IUPAC Namemethyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)cc1
InChIInChI=1S/C25H18BrN5O2/c1-33-25(32)17-9-7-16(8-10-17)22-21(26)23(27)31-24(30-22)19(14-29-31)18-11-12-20(28-13-18)15-5-3-2-4-6-15/h2-14H,27H2,1H3
InChIKeyFQCUUPMSVIYVDC-UHFFFAOYSA-N
XLogP5.26
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate with MolForge

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Related Compounds

6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 137348547
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
Ethyl 2-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 9551527
Methyl 4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate
CID 4429285
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
6-(pyridin-3-yl)-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 16367113
ethyl 4-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-ylamino)benzoate
CID 53325961
6-[4-(Hydroxymethyl)phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600114
6-(4-Bromophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600248
6-(4-Fluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600249
1-(Pyridin-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600251

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The IUPAC name of methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (CID 66739679) is methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The canonical SMILES for methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is COC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)cc1.
What is the InChIKey of methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The InChIKey is FQCUUPMSVIYVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O2/c1-33-25(32)17-9-7-16(8-10-17)22-21(26)23(27)31-24(30-22)19(14-29-31)18-11-12-20(28-13-18)15-5-3-2-4-6-15/h2-14H,27H2,1H3.
What are the key properties of methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate has a molecular weight of 500.36 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 66739679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).