dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate

C22H19BrN6O5 — CID 19468354

IUPACdimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4cc(C(=O)OC)cc(C(=O)OC)c4)nn23)n1
InChIInChI=1S/C22H19BrN6O5/c1-4-28-11-15(23)19(27-28)17-5-6-24-18-10-16(26-29(17)18)20(30)25-14-8-12(21(31)33-2)7-13(9-14)22(32)34-3/h5-11H,4H2,1-3H3,(H,25,30)
InChIKeyBGEAEYUVMOSPOE-UHFFFAOYSA-N
MW527.34 g/mol
LogP3.20
Rot. Bonds6

About dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 19468354) has the molecular formula C22H19BrN6O5 and a molecular weight of 527.34 g/mol. Its IUPAC name is dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID19468354
Molecular FormulaC22H19BrN6O5
Molecular Weight527.34 g/mol
Exact Mass526.06
IUPAC Namedimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4cc(C(=O)OC)cc(C(=O)OC)c4)nn23)n1
InChIInChI=1S/C22H19BrN6O5/c1-4-28-11-15(23)19(27-28)17-5-6-24-18-10-16(26-29(17)18)20(30)25-14-8-12(21(31)33-2)7-13(9-14)22(32)34-3/h5-11H,4H2,1-3H3,(H,25,30)
InChIKeyBGEAEYUVMOSPOE-UHFFFAOYSA-N
XLogP3.20
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468479
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-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468573
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
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468639
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468476
dimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19468661

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate (CID 19468354) is dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate is CCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4cc(C(=O)OC)cc(C(=O)OC)c4)nn23)n1.
What is the InChIKey of dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is BGEAEYUVMOSPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN6O5/c1-4-28-11-15(23)19(27-28)17-5-6-24-18-10-16(26-29(17)18)20(30)25-14-8-12(21(31)33-2)7-13(9-14)22(32)34-3/h5-11H,4H2,1-3H3,(H,25,30).
What are the key properties of dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 527.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19468354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).