5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C15H7ClF6N4O2 — CID 137046938

IUPAC5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cn[nH]c2)nc(C(F)(F)F)c1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H7ClF6N4O2/c16-9-2-1-7(3-8(9)14(17,18)19)28-10-11(15(20,21)22)25-12(26-13(10)27)6-4-23-24-5-6/h1-5H,(H,23,24)(H,25,26,27)
InChIKeyMVZMQLUOLASJEX-UHFFFAOYSA-N
MW424.69 g/mol
LogP4.64
Rot. Bonds3

About 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137046938) has the molecular formula C15H7ClF6N4O2 and a molecular weight of 424.69 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137046938
Molecular FormulaC15H7ClF6N4O2
Molecular Weight424.69 g/mol
Exact Mass424.02
IUPAC Name5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cn[nH]c2)nc(C(F)(F)F)c1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H7ClF6N4O2/c16-9-2-1-7(3-8(9)14(17,18)19)28-10-11(15(20,21)22)25-12(26-13(10)27)6-4-23-24-5-6/h1-5H,(H,23,24)(H,25,26,27)
InChIKeyMVZMQLUOLASJEX-UHFFFAOYSA-N
XLogP4.64
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.69
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046741
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046924
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 137167324
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046799
5-(3,4-dichlorophenoxy)-2-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046796
5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 161360193
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 137167300
5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046786
5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 160710329
4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole
CID 130466741
5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 162595459
5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(1,1-difluoroethyl)-N'-hydroxy-6-oxo-1H-pyrimidine-2-carboximidamide
CID 147174711

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137046938) is 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]c(-c2cn[nH]c2)nc(C(F)(F)F)c1Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is MVZMQLUOLASJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF6N4O2/c16-9-2-1-7(3-8(9)14(17,18)19)28-10-11(15(20,21)22)25-12(26-13(10)27)6-4-23-24-5-6/h1-5H,(H,23,24)(H,25,26,27).
What are the key properties of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 424.69 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137046938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).