2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide

C15H13ClF4N4O4 — CID 19517517

IUPAC2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
SMILESCc1c(Cl)c(C(F)F)nn1CC(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClF4N4O4/c1-7-13(16)14(15(19)20)22-23(7)5-12(25)21-8-2-9(24(26)27)4-10(3-8)28-6-11(17)18/h2-4,11,15H,5-6H2,1H3,(H,21,25)
InChIKeyOXFLGHKIPIWXRQ-UHFFFAOYSA-N
MW424.74 g/mol
LogP3.97
Rot. Bonds8

About 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide

2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide (PubChem CID 19517517) has the molecular formula C15H13ClF4N4O4 and a molecular weight of 424.74 g/mol. Its IUPAC name is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
PubChem CID19517517
Molecular FormulaC15H13ClF4N4O4
Molecular Weight424.74 g/mol
Exact Mass424.06
IUPAC Name2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
SMILESCc1c(Cl)c(C(F)F)nn1CC(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClF4N4O4/c1-7-13(16)14(15(19)20)22-23(7)5-12(25)21-8-2-9(24(26)27)4-10(3-8)28-6-11(17)18/h2-4,11,15H,5-6H2,1H3,(H,21,25)
InChIKeyOXFLGHKIPIWXRQ-UHFFFAOYSA-N
XLogP3.97
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.74
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19517507
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529964
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19529665
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19518115
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517217
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
CID 19526775
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515992
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19525221
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19520052
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]propanamide
CID 19533726
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539444
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
CID 19520020

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
The IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide (CID 19517517) is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide.
What is the SMILES notation for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
The canonical SMILES for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide is Cc1c(Cl)c(C(F)F)nn1CC(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
The InChIKey is OXFLGHKIPIWXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF4N4O4/c1-7-13(16)14(15(19)20)22-23(7)5-12(25)21-8-2-9(24(26)27)4-10(3-8)28-6-11(17)18/h2-4,11,15H,5-6H2,1H3,(H,21,25).
What are the key properties of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide has a molecular weight of 424.74 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19517517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).