5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C22H23F3N6O4 — CID 143587604

IUPAC5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=CCC1=C(/C=C(\C)CNC(=O)c2cc(C(=O)NCCC(F)(F)F)n3nccc3n2)NC(=O)CO1
InChIInChI=1S/C22H23F3N6O4/c1-3-4-17-14(30-19(32)12-35-17)9-13(2)11-27-20(33)15-10-16(31-18(29-15)5-7-28-31)21(34)26-8-6-22(23,24)25/h3,5,7,9-10H,1,4,6,8,11-12H2,2H3,(H,26,34)(H,27,33)(H,30,32)/b13-9+
InChIKeyGTHPJXSHBRPXEM-UKTHLTGXSA-N
MW492.46 g/mol
LogP2.02
Rot. Bonds9

About 5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 143587604) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is 5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID143587604
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC Name5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=CCC1=C(/C=C(\C)CNC(=O)c2cc(C(=O)NCCC(F)(F)F)n3nccc3n2)NC(=O)CO1
InChIInChI=1S/C22H23F3N6O4/c1-3-4-17-14(30-19(32)12-35-17)9-13(2)11-27-20(33)15-10-16(31-18(29-15)5-7-28-31)21(34)26-8-6-22(23,24)25/h3,5,7,9-10H,1,4,6,8,11-12H2,2H3,(H,26,34)(H,27,33)(H,30,32)/b13-9+
InChIKeyGTHPJXSHBRPXEM-UKTHLTGXSA-N
XLogP2.02
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(Z)-2-methylidene-4-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 88267123
7-N-(cyclohexylmethyl)-3-fluoro-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90960933
(3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid
CID 143344500
7-N-[(1-acetylpiperidin-4-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587529
3-fluoro-5-N-[(3-methoxy-3,4,7,8-tetrahydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587678
5-methyl-N-(3-morpholin-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449337
5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143342111
5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587749
5-formyl-3-phosphanyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 143588430
9-{[5-Methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162628141
5-methyl-N-(2-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 110111301
5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol
CID 143342110

Frequently Asked Questions

What is the IUPAC name of 5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 143587604) is 5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C=CCC1=C(/C=C(\C)CNC(=O)c2cc(C(=O)NCCC(F)(F)F)n3nccc3n2)NC(=O)CO1.
What is the InChIKey of 5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is GTHPJXSHBRPXEM-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H23F3N6O4/c1-3-4-17-14(30-19(32)12-35-17)9-13(2)11-27-20(33)15-10-16(31-18(29-15)5-7-28-31)21(34)26-8-6-22(23,24)25/h3,5,7,9-10H,1,4,6,8,11-12H2,2H3,(H,26,34)(H,27,33)(H,30,32)/b13-9+.
What are the key properties of 5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 492.46 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 143587604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).