N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide

C14H14F2N4O4 — CID 111451400

IUPACN-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)NCC(O)c1c(F)cccc1F
InChIInChI=1S/C14H14F2N4O4/c15-10-2-1-3-11(16)14(10)12(21)7-17-13(22)4-5-19-8-9(6-18-19)20(23)24/h1-3,6,8,12,21H,4-5,7H2,(H,17,22)
InChIKeyHZVFLSFHMLVVSV-UHFFFAOYSA-N
MW340.29 g/mol
LogP1.31
Rot. Bonds7

About N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide

N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 111451400) has the molecular formula C14H14F2N4O4 and a molecular weight of 340.29 g/mol. Its IUPAC name is N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID111451400
Molecular FormulaC14H14F2N4O4
Molecular Weight340.29 g/mol
Exact Mass340.10
IUPAC NameN-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)NCC(O)c1c(F)cccc1F
InChIInChI=1S/C14H14F2N4O4/c15-10-2-1-3-11(16)14(10)12(21)7-17-13(22)4-5-19-8-9(6-18-19)20(23)24/h1-3,6,8,12,21H,4-5,7H2,(H,17,22)
InChIKeyHZVFLSFHMLVVSV-UHFFFAOYSA-N
XLogP1.31
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 51.31
H-Bond Donors ≤ 52
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

1-(2,6-difluorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 109411760
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-(3-nitrophenyl)acetamide
CID 75512350
2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
CID 119243383
N-(2-fluoro-4-hydroxyphenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 86786035
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555581
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033
3-(4-nitropyrazol-1-yl)-N-(3-phenylprop-2-enyl)propanamide
CID 154748564
2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
CID 119245507
3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide
CID 97260556
N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide
CID 120603843
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
CID 111451339

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide (CID 111451400) is N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide is O=C(CCn1cc([N+](=O)[O-])cn1)NCC(O)c1c(F)cccc1F.
What is the InChIKey of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is HZVFLSFHMLVVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O4/c15-10-2-1-3-11(16)14(10)12(21)7-17-13(22)4-5-19-8-9(6-18-19)20(23)24/h1-3,6,8,12,21H,4-5,7H2,(H,17,22).
What are the key properties of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide?
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 340.29 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 111451400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).