3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C16H11F6N3O3 — CID 87222233

IUPAC3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(C(F)(F)F)[nH]n3c(=O)cc(C(F)(F)F)nc23)cc1OC
InChIInChI=1S/C16H11F6N3O3/c1-27-8-4-3-7(5-9(8)28-2)12-13(16(20,21)22)24-25-11(26)6-10(15(17,18)19)23-14(12)25/h3-6,24H,1-2H3
InChIKeyXCRWRXNQZAXZHD-UHFFFAOYSA-N
MW407.27 g/mol
LogP3.74
Rot. Bonds3

About 3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 87222233) has the molecular formula C16H11F6N3O3 and a molecular weight of 407.27 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID87222233
Molecular FormulaC16H11F6N3O3
Molecular Weight407.27 g/mol
Exact Mass407.07
IUPAC Name3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(C(F)(F)F)[nH]n3c(=O)cc(C(F)(F)F)nc23)cc1OC
InChIInChI=1S/C16H11F6N3O3/c1-27-8-4-3-7(5-9(8)28-2)12-13(16(20,21)22)24-25-11(26)6-10(15(17,18)19)23-14(12)25/h3-6,24H,1-2H3
InChIKeyXCRWRXNQZAXZHD-UHFFFAOYSA-N
XLogP3.74
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 87222233) is 3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(C(F)(F)F)[nH]n3c(=O)cc(C(F)(F)F)nc23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XCRWRXNQZAXZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6N3O3/c1-27-8-4-3-7(5-9(8)28-2)12-13(16(20,21)22)24-25-11(26)6-10(15(17,18)19)23-14(12)25/h3-6,24H,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 407.27 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 87222233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).