6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C28H21Br2N7O3 — CID 157241893

IUPAC6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2ncc(-c3cccc(Br)c3)cn2n1.NC(=O)c1cc2ncc(-c3cccc(Br)c3)cn2n1
InChIInChI=1S/C15H12BrN3O2.C13H9BrN4O/c1-2-21-15(20)13-7-14-17-8-11(9-19(14)18-13)10-4-3-5-12(16)6-10;14-10-3-1-2-8(4-10)9-6-16-12-5-11(13(15)19)17-18(12)7-9/h3-9H,2H2,1H3;1-7H,(H2,15,19)
InChIKeyAVHUGKCCSRPPEY-UHFFFAOYSA-N
MW663.33 g/mol
LogP5.59
Rot. Bonds5

About 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 157241893) has the molecular formula C28H21Br2N7O3 and a molecular weight of 663.33 g/mol. Its IUPAC name is 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID157241893
Molecular FormulaC28H21Br2N7O3
Molecular Weight663.33 g/mol
Exact Mass661.01
IUPAC Name6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2ncc(-c3cccc(Br)c3)cn2n1.NC(=O)c1cc2ncc(-c3cccc(Br)c3)cn2n1
InChIInChI=1S/C15H12BrN3O2.C13H9BrN4O/c1-2-21-15(20)13-7-14-17-8-11(9-19(14)18-13)10-4-3-5-12(16)6-10;14-10-3-1-2-8(4-10)9-6-16-12-5-11(13(15)19)17-18(12)7-9/h3-9H,2H2,1H3;1-7H,(H2,15,19)
InChIKeyAVHUGKCCSRPPEY-UHFFFAOYSA-N
XLogP5.59
TPSA129.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.33
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 21067290
Propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate
CID 165415034
ethyl 6-(3-acetyl-1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indazol-5-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 126623527
Ethyl 6-amino-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732285
Ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732295
Ethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732299
Ethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732302
Ethyl 5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 20729814
Ethyl 2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-8-oxo-8,9-dihydro-7H-purine-6-carboxylate
CID 66613645
Ethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidine-4-carboxylate
CID 90180615
Methyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 134430705
Ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 142600030

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 157241893) is 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2ncc(-c3cccc(Br)c3)cn2n1.NC(=O)c1cc2ncc(-c3cccc(Br)c3)cn2n1.
What is the InChIKey of 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is AVHUGKCCSRPPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2.C13H9BrN4O/c1-2-21-15(20)13-7-14-17-8-11(9-19(14)18-13)10-4-3-5-12(16)6-10;14-10-3-1-2-8(4-10)9-6-16-12-5-11(13(15)19)17-18(12)7-9/h3-9H,2H2,1H3;1-7H,(H2,15,19).
What are the key properties of 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 663.33 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;ethyl 6-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 157241893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).