4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine

C15H10F3N5O3 — CID 15994767

IUPAC4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(-n3ccc([N+](=O)[O-])n3)n2)c1
InChIInChI=1S/C15H10F3N5O3/c1-26-10-4-2-3-9(7-10)11-8-12(15(16,17)18)20-14(19-11)22-6-5-13(21-22)23(24)25/h2-8H,1H3
InChIKeyVBVOZMKGPOOFGO-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.26
Rot. Bonds4

About 4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine

4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 15994767) has the molecular formula C15H10F3N5O3 and a molecular weight of 365.27 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID15994767
Molecular FormulaC15H10F3N5O3
Molecular Weight365.27 g/mol
Exact Mass365.07
IUPAC Name4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(-n3ccc([N+](=O)[O-])n3)n2)c1
InChIInChI=1S/C15H10F3N5O3/c1-26-10-4-2-3-9(7-10)11-8-12(15(16,17)18)20-14(19-11)22-6-5-13(21-22)23(24)25/h2-8H,1H3
InChIKeyVBVOZMKGPOOFGO-UHFFFAOYSA-N
XLogP3.26
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine (CID 15994767) is 4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine is COc1cccc(-c2cc(C(F)(F)F)nc(-n3ccc([N+](=O)[O-])n3)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is VBVOZMKGPOOFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5O3/c1-26-10-4-2-3-9(7-10)11-8-12(15(16,17)18)20-14(19-11)22-6-5-13(21-22)23(24)25/h2-8H,1H3.
What are the key properties of 4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine?
4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 365.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 15994767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).