N-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide

C14H11FN4O2S — CID 143588181

IUPACN-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=Cc1cc(C(=O)NCSCC2=C3CC23)n2ncc(F)c2n1
InChIInChI=1S/C14H11FN4O2S/c15-11-3-17-19-12(1-7(4-20)18-13(11)19)14(21)16-6-22-5-10-8-2-9(8)10/h1,3-4,8H,2,5-6H2,(H,16,21)
InChIKeyZALAPYZJYGQQEV-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.43
Rot. Bonds6

About N-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide

N-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 143588181) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is N-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID143588181
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC NameN-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=Cc1cc(C(=O)NCSCC2=C3CC23)n2ncc(F)c2n1
InChIInChI=1S/C14H11FN4O2S/c15-11-3-17-19-12(1-7(4-20)18-13(11)19)14(21)16-6-22-5-10-8-2-9(8)10/h1,3-4,8H,2,5-6H2,(H,16,21)
InChIKeyZALAPYZJYGQQEV-UHFFFAOYSA-N
XLogP1.43
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143342111
3-fluoro-5-formyl-N-(pyrimidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 143588094
3-Fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 143588273
5-formyl-3-phosphanyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 143588430
N-(cyclopropylmethyl)-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 110090595
N,7-dimethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 146152834

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of N-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 143588181) is N-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for N-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide is O=Cc1cc(C(=O)NCSCC2=C3CC23)n2ncc(F)c2n1.
What is the InChIKey of N-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is ZALAPYZJYGQQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c15-11-3-17-19-12(1-7(4-20)18-13(11)19)14(21)16-6-22-5-10-8-2-9(8)10/h1,3-4,8H,2,5-6H2,(H,16,21).
What are the key properties of N-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
N-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 318.33 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[1.1.0]but-1-enylmethylsulfanylmethyl)-3-fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 143588181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).