2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide

C13H18F3N5O3 — CID 122141727

IUPAC2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCC1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C13H18F3N5O3/c14-13(15,16)9-19-3-1-2-10(6-19)4-17-12(22)8-20-7-11(5-18-20)21(23)24/h5,7,10H,1-4,6,8-9H2,(H,17,22)
InChIKeyGCCUYPAVQPCBBZ-UHFFFAOYSA-N
MW349.31 g/mol
LogP1.18
Rot. Bonds6

About 2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide

2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide (PubChem CID 122141727) has the molecular formula C13H18F3N5O3 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide
PubChem CID122141727
Molecular FormulaC13H18F3N5O3
Molecular Weight349.31 g/mol
Exact Mass349.14
IUPAC Name2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCC1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C13H18F3N5O3/c14-13(15,16)9-19-3-1-2-10(6-19)4-17-12(22)8-20-7-11(5-18-20)21(23)24/h5,7,10H,1-4,6,8-9H2,(H,17,22)
InChIKeyGCCUYPAVQPCBBZ-UHFFFAOYSA-N
XLogP1.18
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 51.18
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide (CID 122141727) is 2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)NCC1CCCN(CC(F)(F)F)C1.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide?
The InChIKey is GCCUYPAVQPCBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O3/c14-13(15,16)9-19-3-1-2-10(6-19)4-17-12(22)8-20-7-11(5-18-20)21(23)24/h5,7,10H,1-4,6,8-9H2,(H,17,22).
What are the key properties of 2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide?
2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide has a molecular weight of 349.31 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 122141727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).