4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one

C14H9ClF2N4O — CID 136947816

IUPAC4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)nc[nH]1
InChIInChI=1S/C14H9ClF2N4O/c15-9-1-2-10(8-5-20-21(6-8)14(16)17)11(3-9)12-4-13(22)19-7-18-12/h1-7,14H,(H,18,19,22)
InChIKeyFKDSCTJWHGUZBF-UHFFFAOYSA-N
MW322.70 g/mol
LogP3.35
Rot. Bonds3

About 4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one

4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one (PubChem CID 136947816) has the molecular formula C14H9ClF2N4O and a molecular weight of 322.70 g/mol. Its IUPAC name is 4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one
PubChem CID136947816
Molecular FormulaC14H9ClF2N4O
Molecular Weight322.70 g/mol
Exact Mass322.04
IUPAC Name4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)nc[nH]1
InChIInChI=1S/C14H9ClF2N4O/c15-9-1-2-10(8-5-20-21(6-8)14(16)17)11(3-9)12-4-13(22)19-7-18-12/h1-7,14H,(H,18,19,22)
InChIKeyFKDSCTJWHGUZBF-UHFFFAOYSA-N
XLogP3.35
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(4-Chlorophenyl)-(1-methyl-3-pent-1-en-2-ylpyrazol-4-yl)methyl]amino]-3-fluoro-1-methylpyridin-2-one
CID 130256228
4-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrimidin-6-one
CID 136136769
4-(3-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrimidin-6-one
CID 136136799
6-(3-Chloro-6-(1-(difluoromethyl)-1H-pyrazol-4-yl)-2-fluorophenyl)pyrimidin-4-ol
CID 136947805
6-(3-Chloro-2-fluoro-6-(4-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)pyrimidin-4-ol
CID 136947809
6-{5-Chloro-2-[4-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}pyrimidin-4-ol
CID 136947822
4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one
CID 136947838
4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026696
4-[2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one
CID 137180186
4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137310142
4-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137310178
6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one
CID 141456648

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one (CID 136947816) is 4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one is O=c1cc(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)nc[nH]1.
What is the InChIKey of 4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is FKDSCTJWHGUZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N4O/c15-9-1-2-10(8-5-20-21(6-8)14(16)17)11(3-9)12-4-13(22)19-7-18-12/h1-7,14H,(H,18,19,22).
What are the key properties of 4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one?
4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 322.70 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136947816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).