ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C17H17FN4O2S — CID 118265529

IUPACethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N(C)Cc3cc(F)ccc3S)nc12
InChIInChI=1S/C17H17FN4O2S/c1-3-24-17(23)13-9-19-22-7-6-15(20-16(13)22)21(2)10-11-8-12(18)4-5-14(11)25/h4-9,25H,3,10H2,1-2H3
InChIKeyZOOPQALDSIEXJT-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.97
Rot. Bonds5

About ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 118265529) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID118265529
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Nameethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N(C)Cc3cc(F)ccc3S)nc12
InChIInChI=1S/C17H17FN4O2S/c1-3-24-17(23)13-9-19-22-7-6-15(20-16(13)22)21(2)10-11-8-12(18)4-5-14(11)25/h4-9,25H,3,10H2,1-2H3
InChIKeyZOOPQALDSIEXJT-UHFFFAOYSA-N
XLogP2.97
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(5-fluoro-2-methoxy-3-pyridinyl)methyl-propan-2-ylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 118265551
ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 129068380
ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane
CID 145224721
ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride
CID 158862502
ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 56944945
1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 139375143
acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142589568
ethyl 5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 122672896
ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 77197170
ethyl 5-[[(1R)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 151641092
3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea
CID 162355198
ethyl 5-[(2R)-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664567

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 118265529) is ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N(C)Cc3cc(F)ccc3S)nc12.
What is the InChIKey of ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is ZOOPQALDSIEXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-3-24-17(23)13-9-19-22-7-6-15(20-16(13)22)21(2)10-11-8-12(18)4-5-14(11)25/h4-9,25H,3,10H2,1-2H3.
What are the key properties of ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 118265529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).