sodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C15H11FN3NaO3 — CID 131986714

IUPACsodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOCc1cc(-c2cccc(F)c2)nc2c(C(=O)[O-])cnn12.[Na+]
InChIInChI=1S/C15H12FN3O3.Na/c1-22-8-11-6-13(9-3-2-4-10(16)5-9)18-14-12(15(20)21)7-17-19(11)14;/h2-7H,8H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyKVQGSIALVDQNBX-UHFFFAOYSA-M
MW323.26 g/mol
LogP-1.95
Rot. Bonds4

About sodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

sodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 131986714) has the molecular formula C15H11FN3NaO3 and a molecular weight of 323.26 g/mol. Its IUPAC name is sodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namesodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID131986714
Molecular FormulaC15H11FN3NaO3
Molecular Weight323.26 g/mol
Exact Mass323.07
IUPAC Namesodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOCc1cc(-c2cccc(F)c2)nc2c(C(=O)[O-])cnn12.[Na+]
InChIInChI=1S/C15H12FN3O3.Na/c1-22-8-11-6-13(9-3-2-4-10(16)5-9)18-14-12(15(20)21)7-17-19(11)14;/h2-7H,8H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyKVQGSIALVDQNBX-UHFFFAOYSA-M
XLogP-1.95
TPSA79.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 5-1.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of sodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 131986714) is sodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for sodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for sodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is COCc1cc(-c2cccc(F)c2)nc2c(C(=O)[O-])cnn12.[Na+].
What is the InChIKey of sodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is KVQGSIALVDQNBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12FN3O3.Na/c1-22-8-11-6-13(9-3-2-4-10(16)5-9)18-14-12(15(20)21)7-17-19(11)14;/h2-7H,8H2,1H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
sodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 323.26 g/mol, XLogP of -1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(3-fluorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 131986714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).