ethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate

C24H21BrN8O3 — CID 19468426

IUPACethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nccc(-c3nn(CC)cc3Br)n2n1
InChIInChI=1S/C24H21BrN8O3/c1-3-31-14-17(25)21(30-31)19-10-11-26-20-12-18(29-33(19)20)23(34)28-22-16(24(35)36-4-2)13-27-32(22)15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3,(H,28,34)
InChIKeyAAZTXOKPPIMZLI-UHFFFAOYSA-N
MW549.39 g/mol
LogP3.99
Rot. Bonds7

About ethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 19468426) has the molecular formula C24H21BrN8O3 and a molecular weight of 549.39 g/mol. Its IUPAC name is ethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID19468426
Molecular FormulaC24H21BrN8O3
Molecular Weight549.39 g/mol
Exact Mass548.09
IUPAC Nameethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nccc(-c3nn(CC)cc3Br)n2n1
InChIInChI=1S/C24H21BrN8O3/c1-3-31-14-17(25)21(30-31)19-10-11-26-20-12-18(29-33(19)20)23(34)28-22-16(24(35)36-4-2)13-27-32(22)15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3,(H,28,34)
InChIKeyAAZTXOKPPIMZLI-UHFFFAOYSA-N
XLogP3.99
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19468354
7-(4-bromo-1-ethylpyrazol-3-yl)-N-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468573
7-(4-bromo-1-ethylpyrazol-3-yl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468626
7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468440
7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-methoxy-5-methylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468405
ethyl 5-[(1-ethylpyrazole-4-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19281004
7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468432
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468623
ethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19414384
7-(4-bromo-1-ethylpyrazol-3-yl)-N-prop-2-enylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468380
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468641
7-(4-bromo-1-ethylpyrazol-3-yl)-N-hexylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468377

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate (CID 19468426) is ethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nccc(-c3nn(CC)cc3Br)n2n1.
What is the InChIKey of ethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is AAZTXOKPPIMZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN8O3/c1-3-31-14-17(25)21(30-31)19-10-11-26-20-12-18(29-33(19)20)23(34)28-22-16(24(35)36-4-2)13-27-32(22)15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3,(H,28,34).
What are the key properties of ethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 549.39 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 19468426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).