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

C19H22ClF4N3O2 — CID 139660154

IUPACN-[(4-butan-2-yloxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide
SMILESCCc1nn(C)c(CC(=O)NCc2c(F)c(F)c(OC(C)CC)c(F)c2F)c1Cl
InChIInChI=1S/C19H22ClF4N3O2/c1-5-9(3)29-19-17(23)15(21)10(16(22)18(19)24)8-25-13(28)7-12-14(20)11(6-2)26-27(12)4/h9H,5-8H2,1-4H3,(H,25,28)
InChIKeyUBQSFHQASHDQLM-UHFFFAOYSA-N
MW435.85 g/mol
LogP4.23
Rot. Bonds8

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

N-[(4-butan-2-yloxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide (PubChem CID 139660154) has the molecular formula C19H22ClF4N3O2 and a molecular weight of 435.85 g/mol. Its IUPAC name is N-[(4-butan-2-yloxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[(4-butan-2-yloxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide
PubChem CID139660154
Molecular FormulaC19H22ClF4N3O2
Molecular Weight435.85 g/mol
Exact Mass435.13
IUPAC NameN-[(4-butan-2-yloxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide
SMILESCCc1nn(C)c(CC(=O)NCc2c(F)c(F)c(OC(C)CC)c(F)c2F)c1Cl
InChIInChI=1S/C19H22ClF4N3O2/c1-5-9(3)29-19-17(23)15(21)10(16(22)18(19)24)8-25-13(28)7-12-14(20)11(6-2)26-27(12)4/h9H,5-8H2,1-4H3,(H,25,28)
InChIKeyUBQSFHQASHDQLM-UHFFFAOYSA-N
XLogP4.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-yloxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide?
The IUPAC name of N-[(4-butan-2-yloxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide (CID 139660154) is N-[(4-butan-2-yloxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide.
What is the SMILES notation for N-[(4-butan-2-yloxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide?
The canonical SMILES for N-[(4-butan-2-yloxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide is CCc1nn(C)c(CC(=O)NCc2c(F)c(F)c(OC(C)CC)c(F)c2F)c1Cl.
What is the InChIKey of N-[(4-butan-2-yloxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide?
The InChIKey is UBQSFHQASHDQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF4N3O2/c1-5-9(3)29-19-17(23)15(21)10(16(22)18(19)24)8-25-13(28)7-12-14(20)11(6-2)26-27(12)4/h9H,5-8H2,1-4H3,(H,25,28).
What are the key properties of N-[(4-butan-2-yloxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide?
N-[(4-butan-2-yloxy-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, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-yloxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide is sourced from PubChem (CID 139660154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).