ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate

C18H17FN4O3 — CID 122663426

IUPACethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(CC)n2nc(-c3ccc(C(N)=O)cc3F)cc2n1
InChIInChI=1S/C18H17FN4O3/c1-3-11-8-15(18(25)26-4-2)21-16-9-14(22-23(11)16)12-6-5-10(17(20)24)7-13(12)19/h5-9H,3-4H2,1-2H3,(H2,20,24)
InChIKeySAYUTFHODSECBJ-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.37
Rot. Bonds5

About ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 122663426) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID122663426
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Nameethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(CC)n2nc(-c3ccc(C(N)=O)cc3F)cc2n1
InChIInChI=1S/C18H17FN4O3/c1-3-11-8-15(18(25)26-4-2)21-16-9-14(22-23(11)16)12-6-5-10(17(20)24)7-13(12)19/h5-9H,3-4H2,1-2H3,(H2,20,24)
InChIKeySAYUTFHODSECBJ-UHFFFAOYSA-N
XLogP2.37
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 122663426) is ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(CC)n2nc(-c3ccc(C(N)=O)cc3F)cc2n1.
What is the InChIKey of ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is SAYUTFHODSECBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-3-11-8-15(18(25)26-4-2)21-16-9-14(22-23(11)16)12-6-5-10(17(20)24)7-13(12)19/h5-9H,3-4H2,1-2H3,(H2,20,24).
What are the key properties of ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 356.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 122663426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).