methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate

C20H14F2N4O3S — CID 59462121

IUPACmethyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(-c3cccs3)cc2n1
InChIInChI=1S/C20H14F2N4O3S/c1-29-20(28)15-8-16(19(27)23-10-11-4-5-12(21)13(22)7-11)26-18(24-15)9-14(25-26)17-3-2-6-30-17/h2-9H,10H2,1H3,(H,23,27)
InChIKeyUQPQKTJBLWCBOO-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.45
Rot. Bonds5

About methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 59462121) has the molecular formula C20H14F2N4O3S and a molecular weight of 428.42 g/mol. Its IUPAC name is methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID59462121
Molecular FormulaC20H14F2N4O3S
Molecular Weight428.42 g/mol
Exact Mass428.08
IUPAC Namemethyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(-c3cccs3)cc2n1
InChIInChI=1S/C20H14F2N4O3S/c1-29-20(28)15-8-16(19(27)23-10-11-4-5-12(21)13(22)7-11)26-18(24-15)9-14(25-26)17-3-2-6-30-17/h2-9H,10H2,1H3,(H,23,27)
InChIKeyUQPQKTJBLWCBOO-UHFFFAOYSA-N
XLogP3.45
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 59462121) is methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(-c3cccs3)cc2n1.
What is the InChIKey of methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is UQPQKTJBLWCBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O3S/c1-29-20(28)15-8-16(19(27)23-10-11-4-5-12(21)13(22)7-11)26-18(24-15)9-14(25-26)17-3-2-6-30-17/h2-9H,10H2,1H3,(H,23,27).
What are the key properties of methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 428.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 59462121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).