ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H17F2N5O3 — CID 134480279

IUPACethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N)nn2ccc(N3CC(=O)CC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C19H17F2N5O3/c1-2-29-19(28)16-17(22)24-26-6-5-15(23-18(16)26)25-9-11(27)8-14(25)12-7-10(20)3-4-13(12)21/h3-7,14H,2,8-9H2,1H3,(H2,22,24)
InChIKeyVWPHTJWADZXNDN-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.29
Rot. Bonds4

About ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 134480279) has the molecular formula C19H17F2N5O3 and a molecular weight of 401.37 g/mol. Its IUPAC name is ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID134480279
Molecular FormulaC19H17F2N5O3
Molecular Weight401.37 g/mol
Exact Mass401.13
IUPAC Nameethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N)nn2ccc(N3CC(=O)CC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C19H17F2N5O3/c1-2-29-19(28)16-17(22)24-26-6-5-15(23-18(16)26)25-9-11(27)8-14(25)12-7-10(20)3-4-13(12)21/h3-7,14H,2,8-9H2,1H3,(H2,22,24)
InChIKeyVWPHTJWADZXNDN-UHFFFAOYSA-N
XLogP2.29
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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US10829492, Example 1
CID 134480271

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 134480279) is ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(N)nn2ccc(N3CC(=O)CC3c3cc(F)ccc3F)nc12.
What is the InChIKey of ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is VWPHTJWADZXNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O3/c1-2-29-19(28)16-17(22)24-26-6-5-15(23-18(16)26)25-9-11(27)8-14(25)12-7-10(20)3-4-13(12)21/h3-7,14H,2,8-9H2,1H3,(H2,22,24).
What are the key properties of ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 401.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-oxopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 134480279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).