N-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H21F3N4O3 — CID 24771503

IUPACN-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOCCNC(=O)c1cnn2c(C)c(Cc3cccc(OC(F)(F)F)c3)c(C)nc12
InChIInChI=1S/C20H21F3N4O3/c1-12-16(10-14-5-4-6-15(9-14)30-20(21,22)23)13(2)27-18(26-12)17(11-25-27)19(28)24-7-8-29-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,24,28)
InChIKeyDDGDXSVHBUIHMU-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.21
Rot. Bonds7

About N-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 24771503) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID24771503
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC NameN-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOCCNC(=O)c1cnn2c(C)c(Cc3cccc(OC(F)(F)F)c3)c(C)nc12
InChIInChI=1S/C20H21F3N4O3/c1-12-16(10-14-5-4-6-15(9-14)30-20(21,22)23)13(2)27-18(26-12)17(11-25-27)19(28)24-7-8-29-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,24,28)
InChIKeyDDGDXSVHBUIHMU-UHFFFAOYSA-N
XLogP3.21
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 24771503) is N-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COCCNC(=O)c1cnn2c(C)c(Cc3cccc(OC(F)(F)F)c3)c(C)nc12.
What is the InChIKey of N-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DDGDXSVHBUIHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-12-16(10-14-5-4-6-15(9-14)30-20(21,22)23)13(2)27-18(26-12)17(11-25-27)19(28)24-7-8-29-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,24,28).
What are the key properties of N-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5,7-dimethyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 24771503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).