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

C14H18N4O4 — CID 119169844

IUPAC3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H18N4O4/c1-7(2)12(14(21)22)17-11(19)6-9-8(3)16-10-4-5-15-18(10)13(9)20/h4-5,7,12,15H,6H2,1-3H3,(H,17,19)(H,21,22)
InChIKeyIZTPUYVEFAKYFL-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.10
Rot. Bonds5

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

3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid (PubChem CID 119169844) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid
PubChem CID119169844
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H18N4O4/c1-7(2)12(14(21)22)17-11(19)6-9-8(3)16-10-4-5-15-18(10)13(9)20/h4-5,7,12,15H,6H2,1-3H3,(H,17,19)(H,21,22)
InChIKeyIZTPUYVEFAKYFL-UHFFFAOYSA-N
XLogP0.10
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[(3R)-2,2,6-trimethylheptan-3-yl]acetamide
CID 95349295
(2S)-4-methyl-2-[[2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120695761
3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196288
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 111102305
2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(2-oxo-5-propan-2-yl-1,3-dihydroindol-3-yl)acetamide
CID 75455469
2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide
CID 138997643
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide
CID 96527983
6-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 120571003
6-[2-(2-ethylpyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138997716
6-[2-(2-cyclopropyl-3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 139004415
N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 86890163
N-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 166195945

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid (CID 119169844) is 3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid is Cc1nc2cc[nH]n2c(=O)c1CC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid?
The InChIKey is IZTPUYVEFAKYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-7(2)12(14(21)22)17-11(19)6-9-8(3)16-10-4-5-15-18(10)13(9)20/h4-5,7,12,15H,6H2,1-3H3,(H,17,19)(H,21,22).
What are the key properties of 3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid?
3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid has a molecular weight of 306.32 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 119169844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).