N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide

C17H17ClF4N4O3 — CID 162520587

IUPACN-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide
SMILESCOC(CNC=O)C(=O)NC(c1ccc(F)c(Cl)c1)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C17H17ClF4N4O3/c1-29-14(6-23-9-27)16(28)25-15(10-2-3-13(19)12(18)4-10)11-5-24-26(7-11)8-17(20,21)22/h2-5,7,9,14-15H,6,8H2,1H3,(H,23,27)(H,25,28)
InChIKeyDFBOZWXEMBEERW-UHFFFAOYSA-N
MW436.79 g/mol
LogP2.20
Rot. Bonds9

About N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide

N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide (PubChem CID 162520587) has the molecular formula C17H17ClF4N4O3 and a molecular weight of 436.79 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide
PubChem CID162520587
Molecular FormulaC17H17ClF4N4O3
Molecular Weight436.79 g/mol
Exact Mass436.09
IUPAC NameN-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide
SMILESCOC(CNC=O)C(=O)NC(c1ccc(F)c(Cl)c1)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C17H17ClF4N4O3/c1-29-14(6-23-9-27)16(28)25-15(10-2-3-13(19)12(18)4-10)11-5-24-26(7-11)8-17(20,21)22/h2-5,7,9,14-15H,6,8H2,1H3,(H,23,27)(H,25,28)
InChIKeyDFBOZWXEMBEERW-UHFFFAOYSA-N
XLogP2.20
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.79
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide (CID 162520587) is N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide is COC(CNC=O)C(=O)NC(c1ccc(F)c(Cl)c1)c1cnn(CC(F)(F)F)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide?
The InChIKey is DFBOZWXEMBEERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF4N4O3/c1-29-14(6-23-9-27)16(28)25-15(10-2-3-13(19)12(18)4-10)11-5-24-26(7-11)8-17(20,21)22/h2-5,7,9,14-15H,6,8H2,1H3,(H,23,27)(H,25,28).
What are the key properties of N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide?
N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide has a molecular weight of 436.79 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-formamido-2-methoxypropanamide is sourced from PubChem (CID 162520587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).