7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C22H24N4O2 — CID 124896291

IUPAC7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESC[C@H]1CC(C)(C)N(C)c2ccc(/C=C/c3c(C(=O)O)cnc4ccnn34)cc21
InChIInChI=1S/C22H24N4O2/c1-14-12-22(2,3)25(4)18-7-5-15(11-16(14)18)6-8-19-17(21(27)28)13-23-20-9-10-24-26(19)20/h5-11,13-14H,12H2,1-4H3,(H,27,28)/b8-6+/t14-/m0/s1
InChIKeyKXHHAVMKQSNTKX-OWNNVSBGSA-N
MW376.46 g/mol
LogP4.32
Rot. Bonds3

About 7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 124896291) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID124896291
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESC[C@H]1CC(C)(C)N(C)c2ccc(/C=C/c3c(C(=O)O)cnc4ccnn34)cc21
InChIInChI=1S/C22H24N4O2/c1-14-12-22(2,3)25(4)18-7-5-15(11-16(14)18)6-8-19-17(21(27)28)13-23-20-9-10-24-26(19)20/h5-11,13-14H,12H2,1-4H3,(H,27,28)/b8-6+/t14-/m0/s1
InChIKeyKXHHAVMKQSNTKX-OWNNVSBGSA-N
XLogP4.32
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 124896291) is 7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is C[C@H]1CC(C)(C)N(C)c2ccc(/C=C/c3c(C(=O)O)cnc4ccnn34)cc21.
What is the InChIKey of 7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is KXHHAVMKQSNTKX-OWNNVSBGSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-14-12-22(2,3)25(4)18-7-5-15(11-16(14)18)6-8-19-17(21(27)28)13-23-20-9-10-24-26(19)20/h5-11,13-14H,12H2,1-4H3,(H,27,28)/b8-6+/t14-/m0/s1.
What are the key properties of 7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 376.46 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 124896291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).