methyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate

C19H19BrN4O4 — CID 56538949

IUPACmethyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate
SMILESCOC(=O)C(NC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN4O4/c1-10-14(11(2)24-15(21-10)9-17(26)23-24)8-16(25)22-18(19(27)28-3)12-4-6-13(20)7-5-12/h4-7,9,18H,8H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyWSBHHZFCZOADPH-UHFFFAOYSA-N
MW447.29 g/mol
LogP1.97
Rot. Bonds5

About methyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate

methyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate (PubChem CID 56538949) has the molecular formula C19H19BrN4O4 and a molecular weight of 447.29 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate
PubChem CID56538949
Molecular FormulaC19H19BrN4O4
Molecular Weight447.29 g/mol
Exact Mass446.06
IUPAC Namemethyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate
SMILESCOC(=O)C(NC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN4O4/c1-10-14(11(2)24-15(21-10)9-17(26)23-24)8-16(25)22-18(19(27)28-3)12-4-6-13(20)7-5-12/h4-7,9,18H,8H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyWSBHHZFCZOADPH-UHFFFAOYSA-N
XLogP1.97
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(1,4-diphenylbutyl)acetamide
CID 56538657
dimethyl 5-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 56531596
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide
CID 56531892
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 56549830
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-hydroxy-2-methylpentyl)acetamide
CID 111447418
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(2-ethyl-2-hydroxybutyl)acetamide
CID 111483473
N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 56531916
3-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(1-phenylethyl)propanamide
CID 51100400
2-amino-N-[(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]propanamide
CID 119888547
6-ethyl-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
CID 23063922
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 56531981
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 56531847

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate (CID 56538949) is methyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate is COC(=O)C(NC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate?
The InChIKey is WSBHHZFCZOADPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O4/c1-10-14(11(2)24-15(21-10)9-17(26)23-24)8-16(25)22-18(19(27)28-3)12-4-6-13(20)7-5-12/h4-7,9,18H,8H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of methyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate?
methyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate has a molecular weight of 447.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetate is sourced from PubChem (CID 56538949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).