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

C15H11Cl2F3N4O2 — CID 17021274

IUPAC[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[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)
InChIKeyQYVGPGYQEIVMHL-UHFFFAOYSA-N
MW407.18 g/mol
LogP3.86
Rot. Bonds2

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

[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 17021274) 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]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID17021274
Molecular FormulaC15H11Cl2F3N4O2
Molecular Weight407.18 g/mol
Exact Mass406.02
IUPAC Name[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[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)
InChIKeyQYVGPGYQEIVMHL-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 17021274) is [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[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]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[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]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is QYVGPGYQEIVMHL-UHFFFAOYSA-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).
What are the key properties of [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[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]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 17021274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).