6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H21BrN4O4 — CID 25072782

IUPAC6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCCOCC(O)CO)c1cnn2cc(Cc3ccc(Br)cc3)cnc12
InChIInChI=1S/C19H21BrN4O4/c20-15-3-1-13(2-4-15)7-14-8-22-18-17(9-23-24(18)10-14)19(27)21-5-6-28-12-16(26)11-25/h1-4,8-10,16,25-26H,5-7,11-12H2,(H,21,27)
InChIKeyBEIUFMNOUZGDKM-UHFFFAOYSA-N
MW449.31 g/mol
LogP1.18
Rot. Bonds9

About 6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 25072782) has the molecular formula C19H21BrN4O4 and a molecular weight of 449.31 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID25072782
Molecular FormulaC19H21BrN4O4
Molecular Weight449.31 g/mol
Exact Mass448.07
IUPAC Name6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCCOCC(O)CO)c1cnn2cc(Cc3ccc(Br)cc3)cnc12
InChIInChI=1S/C19H21BrN4O4/c20-15-3-1-13(2-4-15)7-14-8-22-18-17(9-23-24(18)10-14)19(27)21-5-6-28-12-16(26)11-25/h1-4,8-10,16,25-26H,5-7,11-12H2,(H,21,27)
InChIKeyBEIUFMNOUZGDKM-UHFFFAOYSA-N
XLogP1.18
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 51.18
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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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 25072782) is 6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NCCOCC(O)CO)c1cnn2cc(Cc3ccc(Br)cc3)cnc12.
What is the InChIKey of 6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BEIUFMNOUZGDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O4/c20-15-3-1-13(2-4-15)7-14-8-22-18-17(9-23-24(18)10-14)19(27)21-5-6-28-12-16(26)11-25/h1-4,8-10,16,25-26H,5-7,11-12H2,(H,21,27).
What are the key properties of 6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 449.31 g/mol, XLogP of 1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 25072782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).