N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide

C13H19F2N5O3 — CID 122141416

IUPACN-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCC1CCN(CC(F)F)CC1
InChIInChI=1S/C13H19F2N5O3/c14-12(15)8-18-3-1-10(2-4-18)5-16-13(21)9-19-7-11(6-17-19)20(22)23/h6-7,10,12H,1-5,8-9H2,(H,16,21)
InChIKeyUKMSFFNHFJQFNT-UHFFFAOYSA-N
MW331.32 g/mol
LogP0.88
Rot. Bonds7

About N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide

N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 122141416) has the molecular formula C13H19F2N5O3 and a molecular weight of 331.32 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID122141416
Molecular FormulaC13H19F2N5O3
Molecular Weight331.32 g/mol
Exact Mass331.15
IUPAC NameN-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCC1CCN(CC(F)F)CC1
InChIInChI=1S/C13H19F2N5O3/c14-12(15)8-18-3-1-10(2-4-18)5-16-13(21)9-19-7-11(6-17-19)20(22)23/h6-7,10,12H,1-5,8-9H2,(H,16,21)
InChIKeyUKMSFFNHFJQFNT-UHFFFAOYSA-N
XLogP0.88
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 50.88
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-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 115775334
N-(4-hydroxycyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 43417279
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166
cis-(1S,3R)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676054
N-(2-morpholin-4-ylethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516114
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
CID 119646157
1-(4-nitropyrazol-1-yl)-3-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 111488205
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516008

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 122141416) is N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)NCC1CCN(CC(F)F)CC1.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is UKMSFFNHFJQFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N5O3/c14-12(15)8-18-3-1-10(2-4-18)5-16-13(21)9-19-7-11(6-17-19)20(22)23/h6-7,10,12H,1-5,8-9H2,(H,16,21).
What are the key properties of N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 331.32 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 122141416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).