sulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate

C18H10BrFN4O2S — CID 154698543

IUPACsulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESO=C(OS)c1cc(-c2ccncc2)n2nc(-c3ccc(Br)cc3F)cc2n1
InChIInChI=1S/C18H10BrFN4O2S/c19-11-1-2-12(13(20)7-11)14-9-17-22-15(18(25)26-27)8-16(24(17)23-14)10-3-5-21-6-4-10/h1-9,27H
InChIKeyMIEXCQOJWRHMRF-UHFFFAOYSA-N
MW445.27 g/mol
LogP4.36
Rot. Bonds3

About sulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate

sulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 154698543) has the molecular formula C18H10BrFN4O2S and a molecular weight of 445.27 g/mol. Its IUPAC name is sulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namesulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID154698543
Molecular FormulaC18H10BrFN4O2S
Molecular Weight445.27 g/mol
Exact Mass443.97
IUPAC Namesulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESO=C(OS)c1cc(-c2ccncc2)n2nc(-c3ccc(Br)cc3F)cc2n1
InChIInChI=1S/C18H10BrFN4O2S/c19-11-1-2-12(13(20)7-11)14-9-17-22-15(18(25)26-27)8-16(24(17)23-14)10-3-5-21-6-4-10/h1-9,27H
InChIKeyMIEXCQOJWRHMRF-UHFFFAOYSA-N
XLogP4.36
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
7-(4-Fluorophenyl)pyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 4775471
6-(pyridin-3-yl)-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 16367113
6-(4-Bromophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600248
6-(4-Fluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600249
6-(2,4-Difluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600250
1-(Pyridin-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600251
6-(4-Carboxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600401
6-[4-(4-Bromophenyl)phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600806
6-phenyl-1-(pyridin-3-ylmethyl)-1H-pyrazolo(3,4-b)pyridine-4-carboxylic acid
CID 16227656
1-Pyridin-2-yl-3-pyridin-3-ylpyrazole-5-carboxylic acid
CID 2999822
Ethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732299

Frequently Asked Questions

What is the IUPAC name of sulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of sulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 154698543) is sulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for sulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for sulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate is O=C(OS)c1cc(-c2ccncc2)n2nc(-c3ccc(Br)cc3F)cc2n1.
What is the InChIKey of sulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is MIEXCQOJWRHMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrFN4O2S/c19-11-1-2-12(13(20)7-11)14-9-17-22-15(18(25)26-27)8-16(24(17)23-14)10-3-5-21-6-4-10/h1-9,27H.
What are the key properties of sulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
sulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 445.27 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 154698543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).