[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C15H11Cl2F3N4O2 — CID 40610265

IUPAC[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H11Cl2F3N4O2/c1-7-6-14(26,15(18,19)20)24(23-7)13(25)12-5-11(21-22-12)8-2-3-9(16)10(17)4-8/h2-5,26H,6H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyQYVGPGYQEIVMHL-AWEZNQCLSA-N
MW407.18 g/mol
LogP3.86
Rot. Bonds2

About [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 40610265) has the molecular formula C15H11Cl2F3N4O2 and a molecular weight of 407.18 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID40610265
Molecular FormulaC15H11Cl2F3N4O2
Molecular Weight407.18 g/mol
Exact Mass406.02
IUPAC Name[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H11Cl2F3N4O2/c1-7-6-14(26,15(18,19)20)24(23-7)13(25)12-5-11(21-22-12)8-2-3-9(16)10(17)4-8/h2-5,26H,6H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyQYVGPGYQEIVMHL-AWEZNQCLSA-N
XLogP3.86
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.18
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxyethyl)-3-(2,3,4-trichlorophenyl)-1H-pyrazole-5-carboxamide
CID 24178170
N-tert-butyl-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 24178138
N-[(3,4-dichlorophenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 118716752
3-(2,3,4-trichlorophenyl)-1H-pyrazole-5-carbohydrazide
CID 24178173
(4E)-2-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-4-[(3-fluorophenyl)hydrazono]-5-methyl-pyrazol-3-one
CID 136244510
4-[(4-chlorophenyl)diazenyl]-2-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-1H-pyrazol-3-one
CID 136272960
2-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 136272973
3-(3,4-dichlorophenyl)-N-methylsulfonyl-1H-pyrazole-5-carboxamide
CID 155554584
N-tert-butyl-3-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 24178142
3-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 40114015
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl][5-(4-methylphenyl)-1H-pyrazol-3-yl]methanone
CID 4773393
N-[(2,3-dichlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 73776862

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 40610265) is [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is QYVGPGYQEIVMHL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H11Cl2F3N4O2/c1-7-6-14(26,15(18,19)20)24(23-7)13(25)12-5-11(21-22-12)8-2-3-9(16)10(17)4-8/h2-5,26H,6H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 407.18 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 40610265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).