ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C13H16N4O3 — CID 140822119

IUPACethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C)cc(C(CC)=NO)nc12
InChIInChI=1S/C13H16N4O3/c1-4-10(16-19)11-6-8(3)17-12(15-11)9(7-14-17)13(18)20-5-2/h6-7,19H,4-5H2,1-3H3
InChIKeyCHDXHSQRVYDESC-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.80
Rot. Bonds4

About ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 140822119) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID140822119
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Nameethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C)cc(C(CC)=NO)nc12
InChIInChI=1S/C13H16N4O3/c1-4-10(16-19)11-6-8(3)17-12(15-11)9(7-14-17)13(18)20-5-2/h6-7,19H,4-5H2,1-3H3
InChIKeyCHDXHSQRVYDESC-UHFFFAOYSA-N
XLogP1.80
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-methyl-5-propanoylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986687
ethyl 7-methyl-5-(2-methyl-1,3-oxazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986710
ethyl 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 656076
ethyl 7-methyl-5-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986760
ethyl 7-methyl-5-[(E)-3-oxobut-1-enyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 140822148
ethyl 5-(3-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986808
ethyl 5-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986812
methyl 3-acetyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 59461253
ethyl 5-(3-methoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986746
ethyl 6-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 113225230
ethyl 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 903864
ethyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19440794

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 140822119) is ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(C)cc(C(CC)=NO)nc12.
What is the InChIKey of ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CHDXHSQRVYDESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-4-10(16-19)11-6-8(3)17-12(15-11)9(7-14-17)13(18)20-5-2/h6-7,19H,4-5H2,1-3H3.
What are the key properties of ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 276.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 140822119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).