methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate

C17H16ClF3N4O4 — CID 133450812

IUPACmethyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCCC(n3ccc(C(F)(F)F)n3)C2)cc1Cl
InChIInChI=1S/C17H16ClF3N4O4/c1-29-16(26)11-7-14(25(27)28)13(8-12(11)18)23-5-2-3-10(9-23)24-6-4-15(22-24)17(19,20)21/h4,6-8,10H,2-3,5,9H2,1H3
InChIKeyHTKDFOPNJIQXDJ-UHFFFAOYSA-N
MW432.79 g/mol
LogP4.09
Rot. Bonds4

About methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate

methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate (PubChem CID 133450812) has the molecular formula C17H16ClF3N4O4 and a molecular weight of 432.79 g/mol. Its IUPAC name is methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate
PubChem CID133450812
Molecular FormulaC17H16ClF3N4O4
Molecular Weight432.79 g/mol
Exact Mass432.08
IUPAC Namemethyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCCC(n3ccc(C(F)(F)F)n3)C2)cc1Cl
InChIInChI=1S/C17H16ClF3N4O4/c1-29-16(26)11-7-14(25(27)28)13(8-12(11)18)23-5-2-3-10(9-23)24-6-4-15(22-24)17(19,20)21/h4,6-8,10H,2-3,5,9H2,1H3
InChIKeyHTKDFOPNJIQXDJ-UHFFFAOYSA-N
XLogP4.09
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.79
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 133450947
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
CID 133368445
methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
CID 133389042
methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
CID 133394172
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 133450828
methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate
CID 133394020
3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine
CID 133450840
methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
CID 133388554
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
CID 133394494

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate (CID 133450812) is methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate is COC(=O)c1cc([N+](=O)[O-])c(N2CCCC(n3ccc(C(F)(F)F)n3)C2)cc1Cl.
What is the InChIKey of methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate?
The InChIKey is HTKDFOPNJIQXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O4/c1-29-16(26)11-7-14(25(27)28)13(8-12(11)18)23-5-2-3-10(9-23)24-6-4-15(22-24)17(19,20)21/h4,6-8,10H,2-3,5,9H2,1H3.
What are the key properties of methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate?
methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate has a molecular weight of 432.79 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate is sourced from PubChem (CID 133450812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).