[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C16H13Cl2F3N4O3 — CID 51571115

IUPAC[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C16H13Cl2F3N4O3/c1-9-7-15(27,16(19,20)21)25(22-9)14(26)11-5-6-24(23-11)8-28-12-4-2-3-10(17)13(12)18/h2-6,27H,7-8H2,1H3/t15-/m0/s1
InChIKeyOMTONJUTHRXOOE-HNNXBMFYSA-N
MW437.21 g/mol
LogP3.70
Rot. Bonds4

About [1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 51571115) has the molecular formula C16H13Cl2F3N4O3 and a molecular weight of 437.21 g/mol. Its IUPAC name is [1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID51571115
Molecular FormulaC16H13Cl2F3N4O3
Molecular Weight437.21 g/mol
Exact Mass436.03
IUPAC Name[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C16H13Cl2F3N4O3/c1-9-7-15(27,16(19,20)21)25(22-9)14(26)11-5-6-24(23-11)8-28-12-4-2-3-10(17)13(12)18/h2-6,27H,7-8H2,1H3/t15-/m0/s1
InChIKeyOMTONJUTHRXOOE-HNNXBMFYSA-N
XLogP3.70
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,3-dichlorophenoxy)methyl]-N-phenylpyrazole-3-carboxamide
CID 19269594
[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 1205463
1-[(2,3-dichlorophenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19269620
N-(5-chloro-2-methylphenyl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269515
N-(5-bromo-2-pyridinyl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 4774786
N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19334987
1-[(2,3-dichlorophenoxy)methyl]-N-[4-(difluoromethoxy)-2-methylphenyl]pyrazole-3-carboxamide
CID 19269681
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19322885
1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19269696
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19296854
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 578749
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone
CID 5070158

Frequently Asked Questions

What is the IUPAC name of [1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 51571115) is [1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of [1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is OMTONJUTHRXOOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N4O3/c1-9-7-15(27,16(19,20)21)25(22-9)14(26)11-5-6-24(23-11)8-28-12-4-2-3-10(17)13(12)18/h2-6,27H,7-8H2,1H3/t15-/m0/s1.
What are the key properties of [1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 437.21 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,3-dichlorophenoxy)methyl]pyrazol-3-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 51571115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).