diethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

C18H17BrN4O5S — CID 19462076

IUPACdiethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn3cccnc3c2Br)c(C(=O)OCC)c1C
InChIInChI=1S/C18H17BrN4O5S/c1-4-27-17(25)10-9(3)13(18(26)28-5-2)29-16(10)21-15(24)12-11(19)14-20-7-6-8-23(14)22-12/h6-8H,4-5H2,1-3H3,(H,21,24)
InChIKeyZYENUQWCOOHCCP-UHFFFAOYSA-N
MW481.33 g/mol
LogP3.47
Rot. Bonds6

About diethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19462076) has the molecular formula C18H17BrN4O5S and a molecular weight of 481.33 g/mol. Its IUPAC name is diethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19462076
Molecular FormulaC18H17BrN4O5S
Molecular Weight481.33 g/mol
Exact Mass480.01
IUPAC Namediethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn3cccnc3c2Br)c(C(=O)OCC)c1C
InChIInChI=1S/C18H17BrN4O5S/c1-4-27-17(25)10-9(3)13(18(26)28-5-2)29-16(10)21-15(24)12-11(19)14-20-7-6-8-23(14)22-12/h6-8H,4-5H2,1-3H3,(H,21,24)
InChIKeyZYENUQWCOOHCCP-UHFFFAOYSA-N
XLogP3.47
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19462107
ethyl 2-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 71742950
diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262739
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[1-(pyrazol-1-ylmethyl)pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19264515
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate
CID 41072512
diethyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995667
2-O-ethyl 4-O-propan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262732
diethyl 5-[(2-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19475277

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 19462076) is diethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2nn3cccnc3c2Br)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is ZYENUQWCOOHCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O5S/c1-4-27-17(25)10-9(3)13(18(26)28-5-2)29-16(10)21-15(24)12-11(19)14-20-7-6-8-23(14)22-12/h6-8H,4-5H2,1-3H3,(H,21,24).
What are the key properties of diethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 481.33 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19462076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).