(2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

C17H19Cl2F3N2O3 — CID 39347181

IUPAC(2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCC(C)CC1=NN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C17H19Cl2F3N2O3/c1-9(2)6-12-8-16(26,17(20,21)22)24(23-12)15(25)10(3)27-14-5-4-11(18)7-13(14)19/h4-5,7,9-10,26H,6,8H2,1-3H3/t10-,16+/m1/s1
InChIKeyYXCIHGMGZOBDAP-HWPZZCPQSA-N
MW427.25 g/mol
LogP4.65
Rot. Bonds5

About (2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

(2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (PubChem CID 39347181) has the molecular formula C17H19Cl2F3N2O3 and a molecular weight of 427.25 g/mol. Its IUPAC name is (2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
PubChem CID39347181
Molecular FormulaC17H19Cl2F3N2O3
Molecular Weight427.25 g/mol
Exact Mass426.07
IUPAC Name(2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCC(C)CC1=NN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C17H19Cl2F3N2O3/c1-9(2)6-12-8-16(26,17(20,21)22)24(23-12)15(25)10(3)27-14-5-4-11(18)7-13(14)19/h4-5,7,9-10,26H,6,8H2,1-3H3/t10-,16+/m1/s1
InChIKeyYXCIHGMGZOBDAP-HWPZZCPQSA-N
XLogP4.65
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(3R,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 126091847
[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone
CID 3147046
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 39347629
(2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2917296
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 39347494
2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103727134
4-[2-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile
CID 7479260
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
2-(2,4-dichlorophenoxy)-1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 46741965
2-(2,4-dichlorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66262423
1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 46741988

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (CID 39347181) is (2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is CC(C)CC1=NN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is YXCIHGMGZOBDAP-HWPZZCPQSA-N. The full InChI is InChI=1S/C17H19Cl2F3N2O3/c1-9(2)6-12-8-16(26,17(20,21)22)24(23-12)15(25)10(3)27-14-5-4-11(18)7-13(14)19/h4-5,7,9-10,26H,6,8H2,1-3H3/t10-,16+/m1/s1.
What are the key properties of (2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
(2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 427.25 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 39347181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).