1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone

C18H15Cl2FN2O — CID 143395374

IUPAC1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2Cl)[C@@H](c2ccc(F)cc2)[C@H]1C
InChIInChI=1S/C18H15Cl2FN2O/c1-10-17(11(2)24)22-23(16-8-5-13(19)9-15(16)20)18(10)12-3-6-14(21)7-4-12/h3-10,18H,1-2H3/t10-,18+/m0/s1
InChIKeyPCLSARRCRWQLDP-XTZNXHDOSA-N
MW365.24 g/mol
LogP5.27
Rot. Bonds3

About 1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone

1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone (PubChem CID 143395374) has the molecular formula C18H15Cl2FN2O and a molecular weight of 365.24 g/mol. Its IUPAC name is 1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone
PubChem CID143395374
Molecular FormulaC18H15Cl2FN2O
Molecular Weight365.24 g/mol
Exact Mass364.05
IUPAC Name1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2Cl)[C@@H](c2ccc(F)cc2)[C@H]1C
InChIInChI=1S/C18H15Cl2FN2O/c1-10-17(11(2)24)22-23(16-8-5-13(19)9-15(16)20)18(10)12-3-6-14(21)7-4-12/h3-10,18H,1-2H3/t10-,18+/m0/s1
InChIKeyPCLSARRCRWQLDP-XTZNXHDOSA-N
XLogP5.27
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.24
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone (CID 143395374) is 1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2Cl)[C@@H](c2ccc(F)cc2)[C@H]1C.
What is the InChIKey of 1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone?
The InChIKey is PCLSARRCRWQLDP-XTZNXHDOSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O/c1-10-17(11(2)24)22-23(16-8-5-13(19)9-15(16)20)18(10)12-3-6-14(21)7-4-12/h3-10,18H,1-2H3/t10-,18+/m0/s1.
What are the key properties of 1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone?
1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone has a molecular weight of 365.24 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone is sourced from PubChem (CID 143395374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).