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

C14H7ClF4N4O — CID 136947809

IUPAC4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c(-n3cc(C(F)(F)F)cn3)ccc(Cl)c2F)nc[nH]1
InChIInChI=1S/C14H7ClF4N4O/c15-8-1-2-10(23-5-7(4-22-23)14(17,18)19)12(13(8)16)9-3-11(24)21-6-20-9/h1-6H,(H,20,21,24)
InChIKeyGQVQJJJJAKETJN-UHFFFAOYSA-N
MW358.68 g/mol
LogP3.43
Rot. Bonds2

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

4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1H-pyrimidin-6-one (PubChem CID 136947809) has the molecular formula C14H7ClF4N4O and a molecular weight of 358.68 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1H-pyrimidin-6-one
PubChem CID136947809
Molecular FormulaC14H7ClF4N4O
Molecular Weight358.68 g/mol
Exact Mass358.02
IUPAC Name4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c(-n3cc(C(F)(F)F)cn3)ccc(Cl)c2F)nc[nH]1
InChIInChI=1S/C14H7ClF4N4O/c15-8-1-2-10(23-5-7(4-22-23)14(17,18)19)12(13(8)16)9-3-11(24)21-6-20-9/h1-6H,(H,20,21,24)
InChIKeyGQVQJJJJAKETJN-UHFFFAOYSA-N
XLogP3.43
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.68
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1H-pyrimidin-6-one (CID 136947809) is 4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1H-pyrimidin-6-one is O=c1cc(-c2c(-n3cc(C(F)(F)F)cn3)ccc(Cl)c2F)nc[nH]1.
What is the InChIKey of 4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is GQVQJJJJAKETJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF4N4O/c15-8-1-2-10(23-5-7(4-22-23)14(17,18)19)12(13(8)16)9-3-11(24)21-6-20-9/h1-6H,(H,20,21,24).
What are the key properties of 4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1H-pyrimidin-6-one?
4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 358.68 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136947809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).