methyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate

C19H22N4O4 — CID 46282387

IUPACmethyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCC(=O)N1CCCn2nc(C)cc21
InChIInChI=1S/C19H22N4O4/c1-13-12-17-22(10-5-11-23(17)21-13)18(25)9-8-16(24)20-15-7-4-3-6-14(15)19(26)27-2/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,24)
InChIKeyFJHUDOOOVGIXHJ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.13
Rot. Bonds5

About methyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate

methyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate (PubChem CID 46282387) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate
PubChem CID46282387
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Namemethyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCC(=O)N1CCCn2nc(C)cc21
InChIInChI=1S/C19H22N4O4/c1-13-12-17-22(10-5-11-23(17)21-13)18(25)9-8-16(24)20-15-7-4-3-6-14(15)19(26)27-2/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,24)
InChIKeyFJHUDOOOVGIXHJ-UHFFFAOYSA-N
XLogP2.13
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate with MolForge

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Related Compounds

Methyl 2-({[(1,3,5-trimethyl-1H-pyrazol-4-YL)methyl]carbamoyl}amino)benzoate
CID 16193478
2-[[[(1-Ethyl-3,5-dimethyl-4-pyrazolyl)methylamino]-oxomethyl]amino]benzoic acid methyl ester
CID 16193479
methyl 3-((5-acetyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl) amino)benzoate
CID 121365398
Methyl 2-[[2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetyl]amino]benzoate
CID 16026209
2-[2-(4-Oxo-1-phenyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetylamino]-benzoic acid methyl ester
CID 650943
methyl 2-[({4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}carbonyl)amino]benzoate
CID 2206454
Methyl 2-{[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]amino}benzoate
CID 2243291
Methyl 2-[(2,5-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 5308141
Ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 5308692
methyl 2-{[(1-benzyl-3-nitro-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 12005080
Methyl 2-(1-{3,4-dimethyl-2-phenyl-2H-pyrazolo[3,4-D]pyridazin-7-YL}piperidine-3-amido)benzoate
CID 16023083
Methyl 4-[(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)methyl]benzoate
CID 16027154

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate (CID 46282387) is methyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CCC(=O)N1CCCn2nc(C)cc21.
What is the InChIKey of methyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate?
The InChIKey is FJHUDOOOVGIXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-13-12-17-22(10-5-11-23(17)21-13)18(25)9-8-16(24)20-15-7-4-3-6-14(15)19(26)27-2/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,24).
What are the key properties of methyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate?
methyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 46282387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).