2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

C18H13F4N5O4 — CID 19518237

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13F4N5O4/c19-17(20)14-7-15(18(21)22)26(25-14)9-16(28)24-10-4-11(27(29)30)6-13(5-10)31-12-2-1-3-23-8-12/h1-8,17-18H,9H2,(H,24,28)
InChIKeyDPIJGHGIEDPXRN-UHFFFAOYSA-N
MW439.33 g/mol
LogP4.49
Rot. Bonds8

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 19518237) has the molecular formula C18H13F4N5O4 and a molecular weight of 439.33 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
PubChem CID19518237
Molecular FormulaC18H13F4N5O4
Molecular Weight439.33 g/mol
Exact Mass439.09
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13F4N5O4/c19-17(20)14-7-15(18(21)22)26(25-14)9-16(28)24-10-4-11(27(29)30)6-13(5-10)31-12-2-1-3-23-8-12/h1-8,17-18H,9H2,(H,24,28)
InChIKeyDPIJGHGIEDPXRN-UHFFFAOYSA-N
XLogP4.49
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (CID 19518237) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is O=C(Cn1nc(C(F)F)cc1C(F)F)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The InChIKey is DPIJGHGIEDPXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5O4/c19-17(20)14-7-15(18(21)22)26(25-14)9-16(28)24-10-4-11(27(29)30)6-13(5-10)31-12-2-1-3-23-8-12/h1-8,17-18H,9H2,(H,24,28).
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 439.33 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 19518237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).