methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate

C20H26FN3O4 — CID 135414929

IUPACmethyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/CCCOC(C)C
InChIInChI=1S/C20H26FN3O4/c1-13(2)28-11-5-10-22-14(3)19-17(12-18(25)27-4)23-24(20(19)26)16-8-6-15(21)7-9-16/h6-9,13,23H,5,10-12H2,1-4H3/b22-14+
InChIKeyPVJXUDYYOFTVGT-HYARGMPZSA-N
MW391.44 g/mol
LogP2.64
Rot. Bonds9

About methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135414929) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID135414929
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Namemethyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/CCCOC(C)C
InChIInChI=1S/C20H26FN3O4/c1-13(2)28-11-5-10-22-14(3)19-17(12-18(25)27-4)23-24(20(19)26)16-8-6-15(21)7-9-16/h6-9,13,23H,5,10-12H2,1-4H3/b22-14+
InChIKeyPVJXUDYYOFTVGT-HYARGMPZSA-N
XLogP2.64
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (CID 135414929) is methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/CCCOC(C)C.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is PVJXUDYYOFTVGT-HYARGMPZSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-13(2)28-11-5-10-22-14(3)19-17(12-18(25)27-4)23-24(20(19)26)16-8-6-15(21)7-9-16/h6-9,13,23H,5,10-12H2,1-4H3/b22-14+.
What are the key properties of methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 391.44 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135414929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).