4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine

C15H17F3N6O3 — CID 58216375

IUPAC4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
SMILESCc1cc(Oc2ncnc(N3CCC(C(F)(F)F)CC3)c2[N+](=O)[O-])n(C)n1
InChIInChI=1S/C15H17F3N6O3/c1-9-7-11(22(2)21-9)27-14-12(24(25)26)13(19-8-20-14)23-5-3-10(4-6-23)15(16,17)18/h7-8,10H,3-6H2,1-2H3
InChIKeyATHJTXGCROVOPW-UHFFFAOYSA-N
MW386.33 g/mol
LogP3.00
Rot. Bonds4

About 4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine

4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine (PubChem CID 58216375) has the molecular formula C15H17F3N6O3 and a molecular weight of 386.33 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
PubChem CID58216375
Molecular FormulaC15H17F3N6O3
Molecular Weight386.33 g/mol
Exact Mass386.13
IUPAC Name4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
SMILESCc1cc(Oc2ncnc(N3CCC(C(F)(F)F)CC3)c2[N+](=O)[O-])n(C)n1
InChIInChI=1S/C15H17F3N6O3/c1-9-7-11(22(2)21-9)27-14-12(24(25)26)13(19-8-20-14)23-5-3-10(4-6-23)15(16,17)18/h7-8,10H,3-6H2,1-2H3
InChIKeyATHJTXGCROVOPW-UHFFFAOYSA-N
XLogP3.00
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate
CID 69378316
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine
CID 3556880
ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate
CID 69377537
ethyl 1-[5-amino-6-(2,5-dimethylpyrazol-3-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate
CID 58216573
4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489271
N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3779870
4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyrimidine
CID 63978838
4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine
CID 87602022
4-(3-methoxyphenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine
CID 141107639
1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107691
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106837258

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine (CID 58216375) is 4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine is Cc1cc(Oc2ncnc(N3CCC(C(F)(F)F)CC3)c2[N+](=O)[O-])n(C)n1.
What is the InChIKey of 4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The InChIKey is ATHJTXGCROVOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O3/c1-9-7-11(22(2)21-9)27-14-12(24(25)26)13(19-8-20-14)23-5-3-10(4-6-23)15(16,17)18/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine?
4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine has a molecular weight of 386.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 58216375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).