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

C12H6F3N5O3 — CID 4074995

IUPAC4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESO=[N+]([O-])c1ccn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C12H6F3N5O3/c13-12(14,15)9-6-7(8-2-1-5-23-8)16-11(17-9)19-4-3-10(18-19)20(21)22/h1-6H
InChIKeyJDLCETOSGJDLLV-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.85
Rot. Bonds3

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

4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 4074995) has the molecular formula C12H6F3N5O3 and a molecular weight of 325.21 g/mol. Its IUPAC name is 4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID4074995
Molecular FormulaC12H6F3N5O3
Molecular Weight325.21 g/mol
Exact Mass325.04
IUPAC Name4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESO=[N+]([O-])c1ccn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C12H6F3N5O3/c13-12(14,15)9-6-7(8-2-1-5-23-8)16-11(17-9)19-4-3-10(18-19)20(21)22/h1-6H
InChIKeyJDLCETOSGJDLLV-UHFFFAOYSA-N
XLogP2.85
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.85
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

4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 15994767
4-(furan-2-yl)-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 167530542
1-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]benzimidazole
CID 3241637
2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 3273711
2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide
CID 1152620
2-[3,5-bis(3-bromophenyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine
CID 19583785
(3R)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40653702
2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 1152611
4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 17253473
(3R)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40600389
2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride
CID 53346658
3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole
CID 125489936

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine (CID 4074995) is 4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine is O=[N+]([O-])c1ccn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)n1.
What is the InChIKey of 4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is JDLCETOSGJDLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N5O3/c13-12(14,15)9-6-7(8-2-1-5-23-8)16-11(17-9)19-4-3-10(18-19)20(21)22/h1-6H.
What are the key properties of 4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine?
4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 325.21 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 4074995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).