3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C19H11Cl2F3N4O — CID 71272765

IUPAC3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccncc2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C19H11Cl2F3N4O/c20-13-3-1-2-11(16(13)21)8-12-17(19(22,23)24)27-28-15(29)9-14(26-18(12)28)10-4-6-25-7-5-10/h1-7,9,27H,8H2
InChIKeyGZEQTFUBRVRZCJ-UHFFFAOYSA-N
MW439.22 g/mol
LogP5.00
Rot. Bonds3

About 3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 71272765) has the molecular formula C19H11Cl2F3N4O and a molecular weight of 439.22 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID71272765
Molecular FormulaC19H11Cl2F3N4O
Molecular Weight439.22 g/mol
Exact Mass438.03
IUPAC Name3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccncc2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C19H11Cl2F3N4O/c20-13-3-1-2-11(16(13)21)8-12-17(19(22,23)24)27-28-15(29)9-14(26-18(12)28)10-4-6-25-7-5-10/h1-7,9,27H,8H2
InChIKeyGZEQTFUBRVRZCJ-UHFFFAOYSA-N
XLogP5.00
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.22
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 71272765) is 3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccncc2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GZEQTFUBRVRZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N4O/c20-13-3-1-2-11(16(13)21)8-12-17(19(22,23)24)27-28-15(29)9-14(26-18(12)28)10-4-6-25-7-5-10/h1-7,9,27H,8H2.
What are the key properties of 3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 439.22 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl]-5-pyridin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 71272765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).