5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H24N6O3 — CID 164541025

IUPAC5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCOc1ccc(-c2cc(=O)n3[nH]cc(C(=O)NCCCn4ccnc4C)c3n2)cc1
InChIInChI=1S/C22H24N6O3/c1-3-31-17-7-5-16(6-8-17)19-13-20(29)28-21(26-19)18(14-25-28)22(30)24-9-4-11-27-12-10-23-15(27)2/h5-8,10,12-14,25H,3-4,9,11H2,1-2H3,(H,24,30)
InChIKeyUKWJZQWBQSTQLP-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.41
Rot. Bonds8

About 5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164541025) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID164541025
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCOc1ccc(-c2cc(=O)n3[nH]cc(C(=O)NCCCn4ccnc4C)c3n2)cc1
InChIInChI=1S/C22H24N6O3/c1-3-31-17-7-5-16(6-8-17)19-13-20(29)28-21(26-19)18(14-25-28)22(30)24-9-4-11-27-12-10-23-15(27)2/h5-8,10,12-14,25H,3-4,9,11H2,1-2H3,(H,24,30)
InChIKeyUKWJZQWBQSTQLP-UHFFFAOYSA-N
XLogP2.41
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
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 5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164541025) is 5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCOc1ccc(-c2cc(=O)n3[nH]cc(C(=O)NCCCn4ccnc4C)c3n2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UKWJZQWBQSTQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-3-31-17-7-5-16(6-8-17)19-13-20(29)28-21(26-19)18(14-25-28)22(30)24-9-4-11-27-12-10-23-15(27)2/h5-8,10,12-14,25H,3-4,9,11H2,1-2H3,(H,24,30).
What are the key properties of 5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164541025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).