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

C19H15F4N5O4 — CID 19532354

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
SMILESCC(C(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)n1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C19H15F4N5O4/c1-10(27-16(18(22)23)8-15(26-27)17(20)21)19(29)25-11-5-12(28(30)31)7-14(6-11)32-13-3-2-4-24-9-13/h2-10,17-18H,1H3,(H,25,29)
InChIKeyHFQLODMANJCBND-UHFFFAOYSA-N
MW453.35 g/mol
LogP5.05
Rot. Bonds8

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

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide (PubChem CID 19532354) has the molecular formula C19H15F4N5O4 and a molecular weight of 453.35 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
PubChem CID19532354
Molecular FormulaC19H15F4N5O4
Molecular Weight453.35 g/mol
Exact Mass453.11
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
SMILESCC(C(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)n1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C19H15F4N5O4/c1-10(27-16(18(22)23)8-15(26-27)17(20)21)19(29)25-11-5-12(28(30)31)7-14(6-11)32-13-3-2-4-24-9-13/h2-10,17-18H,1H3,(H,25,29)
InChIKeyHFQLODMANJCBND-UHFFFAOYSA-N
XLogP5.05
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.35
LogP ≤ 55.05
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)propanamide?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide (CID 19532354) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide is CC(C(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)n1nc(C(F)F)cc1C(F)F.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide?
The InChIKey is HFQLODMANJCBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5O4/c1-10(27-16(18(22)23)8-15(26-27)17(20)21)19(29)25-11-5-12(28(30)31)7-14(6-11)32-13-3-2-4-24-9-13/h2-10,17-18H,1H3,(H,25,29).
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide has a molecular weight of 453.35 g/mol, XLogP of 5.05, 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)propanamide is sourced from PubChem (CID 19532354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).