methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate

C22H19ClN4O4 — CID 135654660

IUPACmethyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3c(C)c(-c4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C22H19ClN4O4/c1-12-19(13-3-7-15(23)8-4-13)26-27-17(11-18(28)25-20(12)27)21(29)24-16-9-5-14(6-10-16)22(30)31-2/h3-10,17H,11H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyUFBQPYMVOFSEOY-UHFFFAOYSA-N
MW438.87 g/mol
LogP3.82
Rot. Bonds4

About methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate

methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate (PubChem CID 135654660) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
PubChem CID135654660
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Namemethyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3c(C)c(-c4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C22H19ClN4O4/c1-12-19(13-3-7-15(23)8-4-13)26-27-17(11-18(28)25-20(12)27)21(29)24-16-9-5-14(6-10-16)22(30)31-2/h3-10,17H,11H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyUFBQPYMVOFSEOY-UHFFFAOYSA-N
XLogP3.82
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
CID 135953420
N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135655480
2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654824
(7R)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135940607
(7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135940606
N-(3-chlorophenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654655
N,2-bis(3-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654681
(7R)-N-(3-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135940937
N-(3-acetamidophenyl)-3-methyl-5-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135655659
(7R)-N-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135881630
2-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4910489
(7S)-N-(2-chloro-5-methoxyphenyl)-3-methyl-5-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135953762

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate (CID 135654660) is methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CC(=O)Nc3c(C)c(-c4ccc(Cl)cc4)nn32)cc1.
What is the InChIKey of methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
The InChIKey is UFBQPYMVOFSEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-12-19(13-3-7-15(23)8-4-13)26-27-17(11-18(28)25-20(12)27)21(29)24-16-9-5-14(6-10-16)22(30)31-2/h3-10,17H,11H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate has a molecular weight of 438.87 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate is sourced from PubChem (CID 135654660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).