3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid

C16H20N4O4 — CID 120700463

IUPAC3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cnn3cccnc23)(C(=O)O)C1(C)C
InChIInChI=1S/C16H20N4O4/c1-4-24-11-8-16(14(22)23,15(11,2)3)19-13(21)10-9-18-20-7-5-6-17-12(10)20/h5-7,9,11H,4,8H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyGCLWNLNLOQDXNN-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.12
Rot. Bonds5

About 3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid (PubChem CID 120700463) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid
PubChem CID120700463
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cnn3cccnc23)(C(=O)O)C1(C)C
InChIInChI=1S/C16H20N4O4/c1-4-24-11-8-16(14(22)23,15(11,2)3)19-13(21)10-9-18-20-7-5-6-17-12(10)20/h5-7,9,11H,4,8H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyGCLWNLNLOQDXNN-UHFFFAOYSA-N
XLogP1.12
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)cyclobutane-1-carboxylic acid
CID 129468241
3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120699864
1-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]cyclopropane-1-carboxylic acid
CID 146136440
trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129467546
3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120700438
3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid
CID 120977631
3-ethoxy-1-[(5-fluoropyridine-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699717
N-[1-(1-adamantyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414537
3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699262
1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700132
3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 120699758
trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402570

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid (CID 120700463) is 3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cnn3cccnc23)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid?
The InChIKey is GCLWNLNLOQDXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-4-24-11-8-16(14(22)23,15(11,2)3)19-13(21)10-9-18-20-7-5-6-17-12(10)20/h5-7,9,11H,4,8H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).