ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate

C22H25FN4O3 — CID 134431290

IUPACethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc3nc(C(=O)N(C)C)cc(CC)n3n2)c(F)c1
InChIInChI=1S/C22H25FN4O3/c1-5-15-12-19(22(29)26(3)4)24-20-13-18(25-27(15)20)16-9-7-14(11-17(16)23)8-10-21(28)30-6-2/h7,9,11-13H,5-6,8,10H2,1-4H3
InChIKeyKHKOKLUVLVYBEG-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.30
Rot. Bonds7

About ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate

ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate (PubChem CID 134431290) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate
PubChem CID134431290
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Nameethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc3nc(C(=O)N(C)C)cc(CC)n3n2)c(F)c1
InChIInChI=1S/C22H25FN4O3/c1-5-15-12-19(22(29)26(3)4)24-20-13-18(25-27(15)20)16-9-7-14(11-17(16)23)8-10-21(28)30-6-2/h7,9,11-13H,5-6,8,10H2,1-4H3
InChIKeyKHKOKLUVLVYBEG-UHFFFAOYSA-N
XLogP3.30
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate (CID 134431290) is ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(-c2cc3nc(C(=O)N(C)C)cc(CC)n3n2)c(F)c1.
What is the InChIKey of ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate?
The InChIKey is KHKOKLUVLVYBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-5-15-12-19(22(29)26(3)4)24-20-13-18(25-27(15)20)16-9-7-14(11-17(16)23)8-10-21(28)30-6-2/h7,9,11-13H,5-6,8,10H2,1-4H3.
What are the key properties of ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate?
ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate has a molecular weight of 412.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate is sourced from PubChem (CID 134431290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).