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

C18H15F2N5O4 — CID 19516724

IUPAC2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1cc(C(F)F)n(CC(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H15F2N5O4/c1-11-5-16(18(19)20)24(23-11)10-17(26)22-12-6-13(25(27)28)8-15(7-12)29-14-3-2-4-21-9-14/h2-9,18H,10H2,1H3,(H,22,26)
InChIKeyGZSOWHGLWOCLJL-UHFFFAOYSA-N
MW403.35 g/mol
LogP3.86
Rot. Bonds7

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

2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 19516724) has the molecular formula C18H15F2N5O4 and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
PubChem CID19516724
Molecular FormulaC18H15F2N5O4
Molecular Weight403.35 g/mol
Exact Mass403.11
IUPAC Name2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1cc(C(F)F)n(CC(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H15F2N5O4/c1-11-5-16(18(19)20)24(23-11)10-17(26)22-12-6-13(25(27)28)8-15(7-12)29-14-3-2-4-21-9-14/h2-9,18H,10H2,1H3,(H,22,26)
InChIKeyGZSOWHGLWOCLJL-UHFFFAOYSA-N
XLogP3.86
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.86
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-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The IUPAC name of 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (CID 19516724) is 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The canonical SMILES for 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is Cc1cc(C(F)F)n(CC(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The InChIKey is GZSOWHGLWOCLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O4/c1-11-5-16(18(19)20)24(23-11)10-17(26)22-12-6-13(25(27)28)8-15(7-12)29-14-3-2-4-21-9-14/h2-9,18H,10H2,1H3,(H,22,26).
What are the key properties of 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 403.35 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 19516724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).