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

C14H13BrF2N4O4 — CID 19517217

IUPAC2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
SMILESCc1nn(CC(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C14H13BrF2N4O4/c1-8-12(15)5-20(19-8)6-14(22)18-9-2-10(21(23)24)4-11(3-9)25-7-13(16)17/h2-5,13H,6-7H2,1H3,(H,18,22)
InChIKeyCVTVTRMEDCIMOV-UHFFFAOYSA-N
MW419.18 g/mol
LogP3.14
Rot. Bonds7

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

2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide (PubChem CID 19517217) has the molecular formula C14H13BrF2N4O4 and a molecular weight of 419.18 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
PubChem CID19517217
Molecular FormulaC14H13BrF2N4O4
Molecular Weight419.18 g/mol
Exact Mass418.01
IUPAC Name2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
SMILESCc1nn(CC(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C14H13BrF2N4O4/c1-8-12(15)5-20(19-8)6-14(22)18-9-2-10(21(23)24)4-11(3-9)25-7-13(16)17/h2-5,13H,6-7H2,1H3,(H,18,22)
InChIKeyCVTVTRMEDCIMOV-UHFFFAOYSA-N
XLogP3.14
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.18
LogP ≤ 53.14
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

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515992
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19517205
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19529665
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517517
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19518115
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529964
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-methylpyrazole-3-carboxamide
CID 19475634
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
CID 19474596
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539444
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528262
2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
CID 19521033
2-(4-bromo-3-methylpyrazol-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 19517134

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide (CID 19517217) is 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide is Cc1nn(CC(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
The InChIKey is CVTVTRMEDCIMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N4O4/c1-8-12(15)5-20(19-8)6-14(22)18-9-2-10(21(23)24)4-11(3-9)25-7-13(16)17/h2-5,13H,6-7H2,1H3,(H,18,22).
What are the key properties of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide has a molecular weight of 419.18 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19517217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).