2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide

C20H16ClF12N3O2 — CID 139660178

IUPAC2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide
SMILESCCc1nn(C)c(CC(=O)NCc2c(F)c(F)c(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c(F)c2F)c1Cl
InChIInChI=1S/C20H16ClF12N3O2/c1-3-8-11(21)9(36(2)35-8)4-10(37)34-5-7-12(22)14(24)16(15(25)13(7)23)38-6-18(28,29)20(32,33)19(30,31)17(26)27/h17H,3-6H2,1-2H3,(H,34,37)
InChIKeyJSPOHQSXEPNSCK-UHFFFAOYSA-N
MW593.80 g/mol
LogP5.60
Rot. Bonds11

About 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide (PubChem CID 139660178) has the molecular formula C20H16ClF12N3O2 and a molecular weight of 593.80 g/mol. Its IUPAC name is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide
PubChem CID139660178
Molecular FormulaC20H16ClF12N3O2
Molecular Weight593.80 g/mol
Exact Mass593.07
IUPAC Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide
SMILESCCc1nn(C)c(CC(=O)NCc2c(F)c(F)c(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c(F)c2F)c1Cl
InChIInChI=1S/C20H16ClF12N3O2/c1-3-8-11(21)9(36(2)35-8)4-10(37)34-5-7-12(22)14(24)16(15(25)13(7)23)38-6-18(28,29)20(32,33)19(30,31)17(26)27/h17H,3-6H2,1-2H3,(H,34,37)
InChIKeyJSPOHQSXEPNSCK-UHFFFAOYSA-N
XLogP5.60
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.80
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide with MolForge

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Related Compounds

N-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide
CID 139660133
N-[(4-butan-2-yloxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide
CID 139660154
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide
CID 139660156
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116590517
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562690
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,3-difluorophenyl)ethanone
CID 114980424
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one
CID 116587031
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one
CID 116557190
(2R)-2-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702822
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
4-chloro-N-[[4-(cyclopropylmethoxy)-2,3,5,6-tetrafluorophenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide
CID 19433080
1-(azetidin-3-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116583884

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide (CID 139660178) is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide is CCc1nn(C)c(CC(=O)NCc2c(F)c(F)c(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c(F)c2F)c1Cl.
What is the InChIKey of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide?
The InChIKey is JSPOHQSXEPNSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF12N3O2/c1-3-8-11(21)9(36(2)35-8)4-10(37)34-5-7-12(22)14(24)16(15(25)13(7)23)38-6-18(28,29)20(32,33)19(30,31)17(26)27/h17H,3-6H2,1-2H3,(H,34,37).
What are the key properties of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide?
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide has a molecular weight of 593.80 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[[2,3,5,6-tetrafluoro-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 139660178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).