N-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide

C18H17F3N4O2S — CID 71166132

IUPACN-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
SMILESCC(F)(F)c1cc(-c2ccc(C(=O)NCc3ccc(ON)cc3)s2)nn1CF
InChIInChI=1S/C18H17F3N4O2S/c1-18(20,21)16-8-13(24-25(16)10-19)14-6-7-15(28-14)17(26)23-9-11-2-4-12(27-22)5-3-11/h2-8H,9-10,22H2,1H3,(H,23,26)
InChIKeyDJTRRUASDCLDNE-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.83
Rot. Bonds7

About N-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide

N-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 71166132) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is N-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
PubChem CID71166132
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC NameN-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
SMILESCC(F)(F)c1cc(-c2ccc(C(=O)NCc3ccc(ON)cc3)s2)nn1CF
InChIInChI=1S/C18H17F3N4O2S/c1-18(20,21)16-8-13(24-25(16)10-19)14-6-7-15(28-14)17(26)23-9-11-2-4-12(27-22)5-3-11/h2-8H,9-10,22H2,1H3,(H,23,26)
InChIKeyDJTRRUASDCLDNE-UHFFFAOYSA-N
XLogP3.83
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide (CID 71166132) is N-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide is CC(F)(F)c1cc(-c2ccc(C(=O)NCc3ccc(ON)cc3)s2)nn1CF.
What is the InChIKey of N-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is DJTRRUASDCLDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-18(20,21)16-8-13(24-25(16)10-19)14-6-7-15(28-14)17(26)23-9-11-2-4-12(27-22)5-3-11/h2-8H,9-10,22H2,1H3,(H,23,26).
What are the key properties of N-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
N-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 410.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 71166132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).