[4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate

C20H13F3N4O2 — CID 174496887

IUPAC[4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate
SMILESCC(=O)Oc1cc(-c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)ccn1
InChIInChI=1S/C20H13F3N4O2/c1-12(28)29-18-9-14(7-8-24-18)15-11-25-27-17(20(21,22)23)10-16(26-19(15)27)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyVDEYDYQZDLCPCU-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.40
Rot. Bonds3

About [4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate

[4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate (PubChem CID 174496887) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is [4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate.

Molecular Properties

Compound Name[4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate
PubChem CID174496887
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name[4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate
SMILESCC(=O)Oc1cc(-c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)ccn1
InChIInChI=1S/C20H13F3N4O2/c1-12(28)29-18-9-14(7-8-24-18)15-11-25-27-17(20(21,22)23)10-16(26-19(15)27)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyVDEYDYQZDLCPCU-UHFFFAOYSA-N
XLogP4.40
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655
3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid
CID 150470253
5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 6945421
3-(2-methyl-4-pyridinyl)-5-[4-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 87312105
N'-hydroxy-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 87187050
2-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-phenyl-1,3,4-oxadiazole
CID 4773915
N-(3-fluoro-4-methylphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 50793938
3-(4-chlorophenyl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 66522142
3-(3-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 40771635
N-benzyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1113908
3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2842283
N-(2-methylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122174343

Frequently Asked Questions

What is the IUPAC name of [4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate?
The IUPAC name of [4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate (CID 174496887) is [4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate.
What is the SMILES notation for [4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate?
The canonical SMILES for [4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate is CC(=O)Oc1cc(-c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)ccn1.
What is the InChIKey of [4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate?
The InChIKey is VDEYDYQZDLCPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c1-12(28)29-18-9-14(7-8-24-18)15-11-25-27-17(20(21,22)23)10-16(26-19(15)27)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of [4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate?
[4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate has a molecular weight of 398.34 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl] acetate is sourced from PubChem (CID 174496887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).