N-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide

C19H22ClF4N3O2 — CID 139660133

IUPACN-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide
SMILESCCCCOc1c(F)c(F)c(CNC(=O)Cc2c(Cl)c(CC)nn2C)c(F)c1F
InChIInChI=1S/C19H22ClF4N3O2/c1-4-6-7-29-19-17(23)15(21)10(16(22)18(19)24)9-25-13(28)8-12-14(20)11(5-2)26-27(12)3/h4-9H2,1-3H3,(H,25,28)
InChIKeyANCOZFPSYZRNJW-UHFFFAOYSA-N
MW435.85 g/mol
LogP4.23
Rot. Bonds9

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

N-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide (PubChem CID 139660133) has the molecular formula C19H22ClF4N3O2 and a molecular weight of 435.85 g/mol. Its IUPAC name is N-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide
PubChem CID139660133
Molecular FormulaC19H22ClF4N3O2
Molecular Weight435.85 g/mol
Exact Mass435.13
IUPAC NameN-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide
SMILESCCCCOc1c(F)c(F)c(CNC(=O)Cc2c(Cl)c(CC)nn2C)c(F)c1F
InChIInChI=1S/C19H22ClF4N3O2/c1-4-6-7-29-19-17(23)15(21)10(16(22)18(19)24)9-25-13(28)8-12-14(20)11(5-2)26-27(12)3/h4-9H2,1-3H3,(H,25,28)
InChIKeyANCOZFPSYZRNJW-UHFFFAOYSA-N
XLogP4.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-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
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide
CID 139660156
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,3-difluorophenyl)ethanone
CID 114980424
1-(2-bromo-3,4-difluorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 107538202
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562690
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one
CID 116557190
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-methylimidazol-4-yl)ethanone
CID 107977022
4-butoxy-2,3,5,6-tetrafluorobenzoic acid
CID 4771143
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(3,4-difluorophenyl)propan-2-one
CID 114980514
(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

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide?
The IUPAC name of N-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide (CID 139660133) is N-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide.
What is the SMILES notation for N-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide?
The canonical SMILES for N-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide is CCCCOc1c(F)c(F)c(CNC(=O)Cc2c(Cl)c(CC)nn2C)c(F)c1F.
What is the InChIKey of N-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide?
The InChIKey is ANCOZFPSYZRNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF4N3O2/c1-4-6-7-29-19-17(23)15(21)10(16(22)18(19)24)9-25-13(28)8-12-14(20)11(5-2)26-27(12)3/h4-9H2,1-3H3,(H,25,28).
What are the key properties of N-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide?
N-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide has a molecular weight of 435.85 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide is sourced from PubChem (CID 139660133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).