1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine

C19H17F3N4O2 — CID 10452971

IUPAC1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine
SMILESO=[N+]([O-])c1cccnc1N1CCN(CC#Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)16-6-1-4-15(14-16)5-3-9-24-10-12-25(13-11-24)18-17(26(27)28)7-2-8-23-18/h1-2,4,6-8,14H,9-13H2
InChIKeyKINIBXZYEXANBN-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.18
Rot. Bonds3

About 1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine

1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine (PubChem CID 10452971) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine.

Molecular Properties

Compound Name1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine
PubChem CID10452971
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine
SMILESO=[N+]([O-])c1cccnc1N1CCN(CC#Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)16-6-1-4-15(14-16)5-3-9-24-10-12-25(13-11-24)18-17(26(27)28)7-2-8-23-18/h1-2,4,6-8,14H,9-13H2
InChIKeyKINIBXZYEXANBN-UHFFFAOYSA-N
XLogP3.18
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Benzylamino-5-nitropyridine
CID 261542
1-[4-(3-Nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 10382361
2-{4-[3-(6-Methylpyridin-2-yl)prop-2-ynylidene]piperidin-1-yl}-3-nitropyridine
CID 25183668
3-Nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine
CID 25183673
3-Nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine
CID 86627336
2-[4-[3-(3-Methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 87549991
2-[4-[3-(3-Chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 87550873
N,N-dimethyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine
CID 2727273
1-(5-Nitropyridin-2-yl)-4-phenylpiperazine
CID 2848979
1-(2-Fluorophenyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 3272115
1-(2-Fluorophenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 3591384
1-Benzyl-4-(3-(trifluoromethyl)-pyridin-2-yl)piperazine
CID 44237013

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine?
The IUPAC name of 1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine (CID 10452971) is 1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine.
What is the SMILES notation for 1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine?
The canonical SMILES for 1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine is O=[N+]([O-])c1cccnc1N1CCN(CC#Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine?
The InChIKey is KINIBXZYEXANBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c20-19(21,22)16-6-1-4-15(14-16)5-3-9-24-10-12-25(13-11-24)18-17(26(27)28)7-2-8-23-18/h1-2,4,6-8,14H,9-13H2.
What are the key properties of 1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine?
1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine has a molecular weight of 390.37 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-2-pyridinyl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine is sourced from PubChem (CID 10452971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).