3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid

C16H22N4O4 — CID 119190017

IUPAC3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)N(CCC(=O)O)CC(C)C
InChIInChI=1S/C16H22N4O4/c1-10(2)9-19(7-5-15(22)23)14(21)8-12-11(3)18-13-4-6-17-20(13)16(12)24/h4,6,10,17H,5,7-9H2,1-3H3,(H,22,23)
InChIKeyWSHMSTQTPJXPSZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.83
Rot. Bonds7

About 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid

3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190017) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
PubChem CID119190017
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)N(CCC(=O)O)CC(C)C
InChIInChI=1S/C16H22N4O4/c1-10(2)9-19(7-5-15(22)23)14(21)8-12-11(3)18-13-4-6-17-20(13)16(12)24/h4,6,10,17H,5,7-9H2,1-3H3,(H,22,23)
InChIKeyWSHMSTQTPJXPSZ-UHFFFAOYSA-N
XLogP0.83
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid with MolForge

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Related Compounds

2-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid
CID 50987683
(3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950690
2-(2-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}-N-propylacetamido)acetic acid
CID 119204817
8-Oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylic acid
CID 67455630
10-Hydroxy-9-methyl-5,6,8,9-tetrahydro-1,4,7,10a-tetraaza-cyclohepta[f]indene-7-carboxylic acid tert-butyl ester
CID 67979269
Tert-butyl 14-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate
CID 68067869
N-ethyl-N-(2-ethylbutyl)-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 53545665
N,N-bis(3-methylbutyl)-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 60255406
2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-pentan-2-yl-N-pentylacetamide
CID 60255718
ethyl 3-[cyclopropylmethyl-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]propanoate
CID 60255761
tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate
CID 75456601
1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidine-3-carboxylic acid
CID 119167195

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid (CID 119190017) is 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid is Cc1nc2cc[nH]n2c(=O)c1CC(=O)N(CCC(=O)O)CC(C)C.
What is the InChIKey of 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid?
The InChIKey is WSHMSTQTPJXPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-10(2)9-19(7-5-15(22)23)14(21)8-12-11(3)18-13-4-6-17-20(13)16(12)24/h4,6,10,17H,5,7-9H2,1-3H3,(H,22,23).
What are the key properties of 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid?
3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid has a molecular weight of 334.38 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).