ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H12N4O3 — CID 169354842

IUPACethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(N=C=O)c3)ccnc12
InChIInChI=1S/C16H12N4O3/c1-2-23-16(22)13-9-19-20-14(6-7-17-15(13)20)11-4-3-5-12(8-11)18-10-21/h3-9H,2H2,1H3
InChIKeyGTNKVVQKMUAIJX-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.54
Rot. Bonds4

About ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 169354842) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID169354842
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Nameethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(N=C=O)c3)ccnc12
InChIInChI=1S/C16H12N4O3/c1-2-23-16(22)13-9-19-20-14(6-7-17-15(13)20)11-4-3-5-12(8-11)18-10-21/h3-9H,2H2,1H3
InChIKeyGTNKVVQKMUAIJX-UHFFFAOYSA-N
XLogP2.54
TPSA85.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11230936
ethyl 7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 12766264
ethyl 7-[3-[(4-chlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969392
ethyl 7-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19474427
ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 50743685
ethyl 7-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19279789
dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate
CID 168568057
ethyl 7-[3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19416569
ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19554027
ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969483
ethyl 7-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11198460
ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19480841

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 169354842) is ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(N=C=O)c3)ccnc12.
What is the InChIKey of ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is GTNKVVQKMUAIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c1-2-23-16(22)13-9-19-20-14(6-7-17-15(13)20)11-4-3-5-12(8-11)18-10-21/h3-9H,2H2,1H3.
What are the key properties of ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 308.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 169354842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).