4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine

C19H17F4N7O3 — CID 3556880

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine
SMILESCn1nc(C(F)(F)F)cc1Oc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17F4N7O3/c1-27-15(10-14(26-27)19(21,22)23)33-18-16(30(31)32)17(24-11-25-18)29-8-6-28(7-9-29)13-5-3-2-4-12(13)20/h2-5,10-11H,6-9H2,1H3
InChIKeyORMRJCOGAJRCMQ-UHFFFAOYSA-N
MW467.38 g/mol
LogP3.40
Rot. Bonds5

About 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine

4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine (PubChem CID 3556880) has the molecular formula C19H17F4N7O3 and a molecular weight of 467.38 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine
PubChem CID3556880
Molecular FormulaC19H17F4N7O3
Molecular Weight467.38 g/mol
Exact Mass467.13
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine
SMILESCn1nc(C(F)(F)F)cc1Oc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17F4N7O3/c1-27-15(10-14(26-27)19(21,22)23)33-18-16(30(31)32)17(24-11-25-18)29-8-6-28(7-9-29)13-5-3-2-4-12(13)20/h2-5,10-11H,6-9H2,1H3
InChIKeyORMRJCOGAJRCMQ-UHFFFAOYSA-N
XLogP3.40
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

4-ethoxy-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22537250
[1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate
CID 69378316
8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494068
4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 58216375
ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate
CID 69377537
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531858
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491653
N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3779870
8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 3758590
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484731

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine (CID 3556880) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine is Cn1nc(C(F)(F)F)cc1Oc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine?
The InChIKey is ORMRJCOGAJRCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N7O3/c1-27-15(10-14(26-27)19(21,22)23)33-18-16(30(31)32)17(24-11-25-18)29-8-6-28(7-9-29)13-5-3-2-4-12(13)20/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine?
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine has a molecular weight of 467.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine is sourced from PubChem (CID 3556880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).