tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate

C18H26N4O4 — CID 75456601

IUPACtert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate
SMILESCCCN(CC(=O)OC(C)(C)C)C(=O)Cc1c(C)nc2cc[nH]n2c1=O
InChIInChI=1S/C18H26N4O4/c1-6-9-21(11-16(24)26-18(3,4)5)15(23)10-13-12(2)20-14-7-8-19-22(14)17(13)25/h7-8,19H,6,9-11H2,1-5H3
InChIKeyVWPHHXSFPYZEBF-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.45
Rot. Bonds6

About tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate

tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate (PubChem CID 75456601) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate
PubChem CID75456601
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Nametert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate
SMILESCCCN(CC(=O)OC(C)(C)C)C(=O)Cc1c(C)nc2cc[nH]n2c1=O
InChIInChI=1S/C18H26N4O4/c1-6-9-21(11-16(24)26-18(3,4)5)15(23)10-13-12(2)20-14-7-8-19-22(14)17(13)25/h7-8,19H,6,9-11H2,1-5H3
InChIKeyVWPHHXSFPYZEBF-UHFFFAOYSA-N
XLogP1.45
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate with MolForge

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Related Compounds

6-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 129351156
2-(2-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}-N-propylacetamido)acetic acid
CID 119204817
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
10-Hydroxy-5,6,8,9-tetrahydro-1,4,7,10a-tetraaza-cyclohepta[f]indene-7-carboxylic acid tert-butyl ester
CID 67979454
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
ethyl 3-[cyclopropylmethyl-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]propanoate
CID 60255761
2-[2-methoxyethyl-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetic acid
CID 119188914
3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190017
3-[ethyl-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]propanoic acid
CID 119190905
2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-(2-methylpropyl)amino]acetic acid
CID 119192684
2-[cyclopropyl-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetic acid
CID 119194607
2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetic acid
CID 119198040

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate?
The IUPAC name of tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate (CID 75456601) is tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate?
The canonical SMILES for tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate is CCCN(CC(=O)OC(C)(C)C)C(=O)Cc1c(C)nc2cc[nH]n2c1=O.
What is the InChIKey of tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate?
The InChIKey is VWPHHXSFPYZEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-6-9-21(11-16(24)26-18(3,4)5)15(23)10-13-12(2)20-14-7-8-19-22(14)17(13)25/h7-8,19H,6,9-11H2,1-5H3.
What are the key properties of tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate?
tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate has a molecular weight of 362.43 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propylamino]acetate is sourced from PubChem (CID 75456601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).