[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone

C20H17ClF4N2O4 — CID 4748365

IUPAC[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2NC(=C(F)F)CC2(O)C(F)F)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF4N2O4/c1-30-16-7-2-11(8-12(16)10-31-14-5-3-13(21)4-6-14)18(28)27-20(29,19(24)25)9-15(26-27)17(22)23/h2-8,19,26,29H,9-10H2,1H3
InChIKeyZLJNAXRTYJHZLJ-UHFFFAOYSA-N
MW460.81 g/mol
LogP4.34
Rot. Bonds6

About [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone

[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone (PubChem CID 4748365) has the molecular formula C20H17ClF4N2O4 and a molecular weight of 460.81 g/mol. Its IUPAC name is [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone
PubChem CID4748365
Molecular FormulaC20H17ClF4N2O4
Molecular Weight460.81 g/mol
Exact Mass460.08
IUPAC Name[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2NC(=C(F)F)CC2(O)C(F)F)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF4N2O4/c1-30-16-7-2-11(8-12(16)10-31-14-5-3-13(21)4-6-14)18(28)27-20(29,19(24)25)9-15(26-27)17(22)23/h2-8,19,26,29H,9-10H2,1H3
InChIKeyZLJNAXRTYJHZLJ-UHFFFAOYSA-N
XLogP4.34
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.81
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chlorophenyl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone
CID 5018175
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294863
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329568
1-[4-[(5-chloro-2-methoxyphenyl)methoxy]phenyl]ethanol
CID 43424347
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide
CID 19331299
1-[3-[(4-chlorophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 60627754
3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid
CID 83232551
N-[1-(4-chlorophenyl)ethyl]-4-methoxy-3-(naphthalen-2-yloxymethyl)benzamide
CID 133178380
(1R)-1-[4-[(5-chloro-2-methoxyphenyl)methoxy]phenyl]propan-1-ol
CID 63365402
3-[(4-chlorophenoxy)methyl]-4-methoxy-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
CID 19328023
3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19458228
3-[(4-chlorophenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide
CID 19467120

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone?
The IUPAC name of [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone (CID 4748365) is [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone.
What is the SMILES notation for [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone?
The canonical SMILES for [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone is COc1ccc(C(=O)N2NC(=C(F)F)CC2(O)C(F)F)cc1COc1ccc(Cl)cc1.
What is the InChIKey of [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone?
The InChIKey is ZLJNAXRTYJHZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N2O4/c1-30-16-7-2-11(8-12(16)10-31-14-5-3-13(21)4-6-14)18(28)27-20(29,19(24)25)9-15(26-27)17(22)23/h2-8,19,26,29H,9-10H2,1H3.
What are the key properties of [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone?
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone has a molecular weight of 460.81 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone is sourced from PubChem (CID 4748365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).