ethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C10H9F2N3O3 — CID 135455816

IUPACethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(F)F)cc(=O)[nH]c12
InChIInChI=1S/C10H9F2N3O3/c1-2-18-10(17)5-4-13-15-6(8(11)12)3-7(16)14-9(5)15/h3-4,8H,2H2,1H3,(H,14,16)
InChIKeyRHSKVWWSOTWPGP-UHFFFAOYSA-N
MW257.20 g/mol
LogP1.14
Rot. Bonds3

About ethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 135455816) has the molecular formula C10H9F2N3O3 and a molecular weight of 257.20 g/mol. Its IUPAC name is ethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID135455816
Molecular FormulaC10H9F2N3O3
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Nameethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(F)F)cc(=O)[nH]c12
InChIInChI=1S/C10H9F2N3O3/c1-2-18-10(17)5-4-13-15-6(8(11)12)3-7(16)14-9(5)15/h3-4,8H,2H2,1H3,(H,14,16)
InChIKeyRHSKVWWSOTWPGP-UHFFFAOYSA-N
XLogP1.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 135455816) is ethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(C(F)F)cc(=O)[nH]c12.
What is the InChIKey of ethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is RHSKVWWSOTWPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O3/c1-2-18-10(17)5-4-13-15-6(8(11)12)3-7(16)14-9(5)15/h3-4,8H,2H2,1H3,(H,14,16).
What are the key properties of ethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 257.20 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(difluoromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 135455816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).