N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H14F6N4O3 — CID 17020863

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1
InChIInChI=1S/C23H14F6N4O3/c24-14-4-2-13(3-5-14)15-8-19(22(25,26)23(27,28)29)33-20(31-15)9-16(32-33)21(34)30-10-12-1-6-17-18(7-12)36-11-35-17/h1-9H,10-11H2,(H,30,34)
InChIKeyGZABBTHGILKDMQ-UHFFFAOYSA-N
MW508.38 g/mol
LogP4.85
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 17020863) has the molecular formula C23H14F6N4O3 and a molecular weight of 508.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID17020863
Molecular FormulaC23H14F6N4O3
Molecular Weight508.38 g/mol
Exact Mass508.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1
InChIInChI=1S/C23H14F6N4O3/c24-14-4-2-13(3-5-14)15-8-19(22(25,26)23(27,28)29)33-20(31-15)9-16(32-33)21(34)30-10-12-1-6-17-18(7-12)36-11-35-17/h1-9H,10-11H2,(H,30,34)
InChIKeyGZABBTHGILKDMQ-UHFFFAOYSA-N
XLogP4.85
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 17020863) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is GZABBTHGILKDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N4O3/c24-14-4-2-13(3-5-14)15-8-19(22(25,26)23(27,28)29)33-20(31-15)9-16(32-33)21(34)30-10-12-1-6-17-18(7-12)36-11-35-17/h1-9H,10-11H2,(H,30,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 508.38 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 17020863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).