4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine

C14H21F2N5O2 — CID 156562841

IUPAC4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine
SMILESCCN1CCC(N2CC(n3cc([N+](=O)[O-])c(C(F)F)n3)C2)CC1
InChIInChI=1S/C14H21F2N5O2/c1-2-18-5-3-10(4-6-18)19-7-11(8-19)20-9-12(21(22)23)13(17-20)14(15)16/h9-11,14H,2-8H2,1H3
InChIKeySUXTZYJAOLZZCR-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.07
Rot. Bonds5

About 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine

4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine (PubChem CID 156562841) has the molecular formula C14H21F2N5O2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine.

Molecular Properties

Compound Name4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine
PubChem CID156562841
Molecular FormulaC14H21F2N5O2
Molecular Weight329.35 g/mol
Exact Mass329.17
IUPAC Name4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine
SMILESCCN1CCC(N2CC(n3cc([N+](=O)[O-])c(C(F)F)n3)C2)CC1
InChIInChI=1S/C14H21F2N5O2/c1-2-18-5-3-10(4-6-18)19-7-11(8-19)20-9-12(21(22)23)13(17-20)14(15)16/h9-11,14H,2-8H2,1H3
InChIKeySUXTZYJAOLZZCR-UHFFFAOYSA-N
XLogP2.07
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
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 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine?
The IUPAC name of 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine (CID 156562841) is 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine.
What is the SMILES notation for 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine?
The canonical SMILES for 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine is CCN1CCC(N2CC(n3cc([N+](=O)[O-])c(C(F)F)n3)C2)CC1.
What is the InChIKey of 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine?
The InChIKey is SUXTZYJAOLZZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N5O2/c1-2-18-5-3-10(4-6-18)19-7-11(8-19)20-9-12(21(22)23)13(17-20)14(15)16/h9-11,14H,2-8H2,1H3.
What are the key properties of 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine?
4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine has a molecular weight of 329.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]-1-ethylpiperidine is sourced from PubChem (CID 156562841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).