6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H20F4N4O4 — CID 25073706

IUPAC6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCCOCCO)cnn2cc1Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C20H20F4N4O4/c1-12-14(8-13-2-3-16(21)17(9-13)32-20(22,23)24)11-28-18(27-12)15(10-26-28)19(30)25-4-6-31-7-5-29/h2-3,9-11,29H,4-8H2,1H3,(H,25,30)
InChIKeyIKGCJAYBIVYTCD-UHFFFAOYSA-N
MW456.40 g/mol
LogP2.40
Rot. Bonds9

About 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 25073706) has the molecular formula C20H20F4N4O4 and a molecular weight of 456.40 g/mol. Its IUPAC name is 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID25073706
Molecular FormulaC20H20F4N4O4
Molecular Weight456.40 g/mol
Exact Mass456.14
IUPAC Name6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCCOCCO)cnn2cc1Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C20H20F4N4O4/c1-12-14(8-13-2-3-16(21)17(9-13)32-20(22,23)24)11-28-18(27-12)15(10-26-28)19(30)25-4-6-31-7-5-29/h2-3,9-11,29H,4-8H2,1H3,(H,25,30)
InChIKeyIKGCJAYBIVYTCD-UHFFFAOYSA-N
XLogP2.40
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 25073706) is 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(=O)NCCOCCO)cnn2cc1Cc1ccc(F)c(OC(F)(F)F)c1.
What is the InChIKey of 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IKGCJAYBIVYTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O4/c1-12-14(8-13-2-3-16(21)17(9-13)32-20(22,23)24)11-28-18(27-12)15(10-26-28)19(30)25-4-6-31-7-5-29/h2-3,9-11,29H,4-8H2,1H3,(H,25,30).
What are the key properties of 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 456.40 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 25073706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).