2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

C18H12ClF4N5O4 — CID 19528917

IUPAC2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESO=C(Cn1nc(C(F)F)c(Cl)c1C(F)F)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H12ClF4N5O4/c19-14-15(17(20)21)26-27(16(14)18(22)23)8-13(29)25-9-4-10(28(30)31)6-12(5-9)32-11-2-1-3-24-7-11/h1-7,17-18H,8H2,(H,25,29)
InChIKeyLBIWWRDSISKJME-UHFFFAOYSA-N
MW473.77 g/mol
LogP5.15
Rot. Bonds8

About 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 19528917) has the molecular formula C18H12ClF4N5O4 and a molecular weight of 473.77 g/mol. Its IUPAC name is 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
PubChem CID19528917
Molecular FormulaC18H12ClF4N5O4
Molecular Weight473.77 g/mol
Exact Mass473.05
IUPAC Name2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESO=C(Cn1nc(C(F)F)c(Cl)c1C(F)F)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H12ClF4N5O4/c19-14-15(17(20)21)26-27(16(14)18(22)23)8-13(29)25-9-4-10(28(30)31)6-12(5-9)32-11-2-1-3-24-7-11/h1-7,17-18H,8H2,(H,25,29)
InChIKeyLBIWWRDSISKJME-UHFFFAOYSA-N
XLogP5.15
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.77
LogP ≤ 55.15
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-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The IUPAC name of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (CID 19528917) is 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is O=C(Cn1nc(C(F)F)c(Cl)c1C(F)F)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The InChIKey is LBIWWRDSISKJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N5O4/c19-14-15(17(20)21)26-27(16(14)18(22)23)8-13(29)25-9-4-10(28(30)31)6-12(5-9)32-11-2-1-3-24-7-11/h1-7,17-18H,8H2,(H,25,29).
What are the key properties of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 473.77 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 19528917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).