1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine

C15H15F3N4O2 — CID 133275718

IUPAC1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine
SMILESO=[N+]([O-])c1ccc(N2CCCC(n3cccn3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)13-9-11(22(23)24)4-5-14(13)20-7-1-3-12(10-20)21-8-2-6-19-21/h2,4-6,8-9,12H,1,3,7,10H2
InChIKeyWHFZPJKNISHFCX-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.65
Rot. Bonds3

About 1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine

1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine (PubChem CID 133275718) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine.

Molecular Properties

Compound Name1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine
PubChem CID133275718
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine
SMILESO=[N+]([O-])c1ccc(N2CCCC(n3cccn3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)13-9-11(22(23)24)4-5-14(13)20-7-1-3-12(10-20)21-8-2-6-19-21/h2,4-6,8-9,12H,1,3,7,10H2
InChIKeyWHFZPJKNISHFCX-UHFFFAOYSA-N
XLogP3.65
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-5-nitro-2-(3-pyrazol-1-ylpiperidin-1-yl)benzamide
CID 133275709
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine
CID 97332344
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine
CID 133301456
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846
(1-methylimidazol-2-yl)-[3-nitro-4-(3-pyrazol-1-ylpiperidin-1-yl)phenyl]methanone
CID 133275725
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine
CID 133448776
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 79993039

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine?
The IUPAC name of 1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine (CID 133275718) is 1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine.
What is the SMILES notation for 1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine?
The canonical SMILES for 1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine is O=[N+]([O-])c1ccc(N2CCCC(n3cccn3)C2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine?
The InChIKey is WHFZPJKNISHFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c16-15(17,18)13-9-11(22(23)24)4-5-14(13)20-7-1-3-12(10-20)21-8-2-6-19-21/h2,4-6,8-9,12H,1,3,7,10H2.
What are the key properties of 1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine?
1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine has a molecular weight of 340.31 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine is sourced from PubChem (CID 133275718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).