1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one

C17H14N4OS — CID 143204417

IUPAC1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one
SMILESC=CSC(=C)C(=O)c1cnn2c(-c3cccc(N)c3)ccnc12
InChIInChI=1S/C17H14N4OS/c1-3-23-11(2)16(22)14-10-20-21-15(7-8-19-17(14)21)12-5-4-6-13(18)9-12/h3-10H,1-2,18H2
InChIKeyIMKFZGSKMCUQAX-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.55
Rot. Bonds5

About 1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one

1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one (PubChem CID 143204417) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one
PubChem CID143204417
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one
SMILESC=CSC(=C)C(=O)c1cnn2c(-c3cccc(N)c3)ccnc12
InChIInChI=1S/C17H14N4OS/c1-3-23-11(2)16(22)14-10-20-21-15(7-8-19-17(14)21)12-5-4-6-13(18)9-12/h3-10H,1-2,18H2
InChIKeyIMKFZGSKMCUQAX-UHFFFAOYSA-N
XLogP3.55
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopentane-1-carbaldehyde
CID 87896341
7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 14501865
7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 11149552
ethyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11230936
N,N-bis[(dimethylamino)methyl]-7-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67915903
methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200375
7-[3-[acetyl(ethyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 46196965
7-(3-methylphenyl)-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24712200
CID 87898441
CID 87898441
N-[(3-carbamoylphenyl)methyl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 60506856
ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 169354842
(2S)-1-(7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)pyrrolidine-2-carboxamide
CID 97082981

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one?
The IUPAC name of 1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one (CID 143204417) is 1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one.
What is the SMILES notation for 1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one?
The canonical SMILES for 1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one is C=CSC(=C)C(=O)c1cnn2c(-c3cccc(N)c3)ccnc12.
What is the InChIKey of 1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one?
The InChIKey is IMKFZGSKMCUQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-3-23-11(2)16(22)14-10-20-21-15(7-8-19-17(14)21)12-5-4-6-13(18)9-12/h3-10H,1-2,18H2.
What are the key properties of 1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one?
1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one has a molecular weight of 322.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one is sourced from PubChem (CID 143204417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).