4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one

C13H8ClF3N4O — CID 136947838

IUPAC4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)cc3cnn(CC(F)(F)F)c23)nc[nH]1
InChIInChI=1S/C13H8ClF3N4O/c14-8-1-7-4-20-21(5-13(15,16)17)12(7)9(2-8)10-3-11(22)19-6-18-10/h1-4,6H,5H2,(H,18,19,22)
InChIKeyPGYNANVUPYSUAM-UHFFFAOYSA-N
MW328.68 g/mol
LogP3.00
Rot. Bonds2

About 4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one

4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one (PubChem CID 136947838) has the molecular formula C13H8ClF3N4O and a molecular weight of 328.68 g/mol. Its IUPAC name is 4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one
PubChem CID136947838
Molecular FormulaC13H8ClF3N4O
Molecular Weight328.68 g/mol
Exact Mass328.03
IUPAC Name4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)cc3cnn(CC(F)(F)F)c23)nc[nH]1
InChIInChI=1S/C13H8ClF3N4O/c14-8-1-7-4-20-21(5-13(15,16)17)12(7)9(2-8)10-3-11(22)19-6-18-10/h1-4,6H,5H2,(H,18,19,22)
InChIKeyPGYNANVUPYSUAM-UHFFFAOYSA-N
XLogP3.00
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.68
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-Chloro-1H-indazol-1-yl)propanamide
CID 14088732
(9R,13S)-13-[4-(5-chloro-1-methyl-1H-indazol-7-yl)-6-oxo-1,6-dihydropyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118286901
13-[4-(5-Chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123448750
13-[4-[2-[[(Z)-2-aminoethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135192522
6-(3-Chloro-2-fluoro-6-(4-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)pyrimidin-4-ol
CID 136947809
6-(5-chloro-2-(1-(difluoromethyl)-1H-pyrazol-4-yl)phenyl)pyrimidin-4-ol
CID 136947816
1-(4-chloro-3-fluoro-2-(6-hydroxypyrimidin-4-yl)phenyl)-1H-pyrazole-4-carbonitrile
CID 136947821
6-{5-Chloro-2-[4-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}pyrimidin-4-ol
CID 136947822
6-(5-chloro-1-(2-hydroxyethyl)-1H-indazol-7-yl)pyrimidin-4-ol trifluoroacetate
CID 136969594
[4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate
CID 140709214
6-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one
CID 141456655
6-(1-benzyl-5-chloroindazol-7-yl)-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one
CID 141456738

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one (CID 136947838) is 4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one is O=c1cc(-c2cc(Cl)cc3cnn(CC(F)(F)F)c23)nc[nH]1.
What is the InChIKey of 4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one?
The InChIKey is PGYNANVUPYSUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4O/c14-8-1-7-4-20-21(5-13(15,16)17)12(7)9(2-8)10-3-11(22)19-6-18-10/h1-4,6H,5H2,(H,18,19,22).
What are the key properties of 4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one?
4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one has a molecular weight of 328.68 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136947838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).