ethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate

C24H17ClF2N6O3S — CID 1045594

IUPACethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1
InChIInChI=1S/C24H17ClF2N6O3S/c1-2-36-23(35)15-13-28-32(14-7-4-3-5-8-14)21(15)30-22(34)17-12-20-29-16(18-9-6-10-37-18)11-19(24(25,26)27)33(20)31-17/h3-13H,2H2,1H3,(H,30,34)
InChIKeyHJSKVKWPSZJROK-UHFFFAOYSA-N
MW542.96 g/mol
LogP5.36
Rot. Bonds7

About ethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 1045594) has the molecular formula C24H17ClF2N6O3S and a molecular weight of 542.96 g/mol. Its IUPAC name is ethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID1045594
Molecular FormulaC24H17ClF2N6O3S
Molecular Weight542.96 g/mol
Exact Mass542.07
IUPAC Nameethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1
InChIInChI=1S/C24H17ClF2N6O3S/c1-2-36-23(35)15-13-28-32(14-7-4-3-5-8-14)21(15)30-22(34)17-12-20-29-16(18-9-6-10-37-18)11-19(24(25,26)27)33(20)31-17/h3-13H,2H2,1H3,(H,30,34)
InChIKeyHJSKVKWPSZJROK-UHFFFAOYSA-N
XLogP5.36
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.96
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate (CID 1045594) is ethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1.
What is the InChIKey of ethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is HJSKVKWPSZJROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N6O3S/c1-2-36-23(35)15-13-28-32(14-7-4-3-5-8-14)21(15)30-22(34)17-12-20-29-16(18-9-6-10-37-18)11-19(24(25,26)27)33(20)31-17/h3-13H,2H2,1H3,(H,30,34).
What are the key properties of ethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 542.96 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 1045594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).