N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide

C19H16BrN5O2S — CID 142871456

IUPACN-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide
SMILESO=C(NCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12)c1ccsc1
InChIInChI=1S/C19H16BrN5O2S/c20-14-10-23-25-17(21-6-7-22-19(27)12-5-8-28-11-12)9-15(24-18(14)25)13-3-1-2-4-16(13)26/h1-5,8-11,21,26H,6-7H2,(H,22,27)
InChIKeyTZSJFLCNCDFXTO-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.77
Rot. Bonds6

About N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide

N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide (PubChem CID 142871456) has the molecular formula C19H16BrN5O2S and a molecular weight of 458.34 g/mol. Its IUPAC name is N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide
PubChem CID142871456
Molecular FormulaC19H16BrN5O2S
Molecular Weight458.34 g/mol
Exact Mass457.02
IUPAC NameN-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide
SMILESO=C(NCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12)c1ccsc1
InChIInChI=1S/C19H16BrN5O2S/c20-14-10-23-25-17(21-6-7-22-19(27)12-5-8-28-11-12)9-15(24-18(14)25)13-3-1-2-4-16(13)26/h1-5,8-11,21,26H,6-7H2,(H,22,27)
InChIKeyTZSJFLCNCDFXTO-UHFFFAOYSA-N
XLogP3.77
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]thiophene-3-carboxamide
CID 21068144
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide
CID 142871357
N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-thiophen-2-ylacetamide
CID 142871044
N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide
CID 142870946
N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide
CID 142870657
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenoxybenzamide
CID 21067495
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide
CID 21067510
methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate
CID 142870749
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide
CID 21068040
N-[2-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide
CID 143441920
N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1-phenylcyclopropane-1-carboxamide
CID 143089822
N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2-dimethylbenzamide
CID 142870279

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide (CID 142871456) is N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide is O=C(NCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12)c1ccsc1.
What is the InChIKey of N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide?
The InChIKey is TZSJFLCNCDFXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2S/c20-14-10-23-25-17(21-6-7-22-19(27)12-5-8-28-11-12)9-15(24-18(14)25)13-3-1-2-4-16(13)26/h1-5,8-11,21,26H,6-7H2,(H,22,27).
What are the key properties of N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide?
N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide has a molecular weight of 458.34 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 142871456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).