5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

C8H5F3N6O2 — CID 80868403

IUPAC5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(-n2cc(C(F)(F)F)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C8H5F3N6O2/c9-8(10,11)4-1-15-16(2-4)7-5(17(18)19)6(12)13-3-14-7/h1-3H,(H2,12,13,14)
InChIKeyWHTLUHUQKUHBOV-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.17
Rot. Bonds2

About 5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (PubChem CID 80868403) has the molecular formula C8H5F3N6O2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
PubChem CID80868403
Molecular FormulaC8H5F3N6O2
Molecular Weight274.16 g/mol
Exact Mass274.04
IUPAC Name5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(-n2cc(C(F)(F)F)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C8H5F3N6O2/c9-8(10,11)4-1-15-16(2-4)7-5(17(18)19)6(12)13-3-14-7/h1-3H,(H2,12,13,14)
InChIKeyWHTLUHUQKUHBOV-UHFFFAOYSA-N
XLogP1.17
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.17
H-Bond Donors ≤ 51
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 5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (CID 80868403) is 5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is Nc1ncnc(-n2cc(C(F)(F)F)cn2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The InChIKey is WHTLUHUQKUHBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N6O2/c9-8(10,11)4-1-15-16(2-4)7-5(17(18)19)6(12)13-3-14-7/h1-3H,(H2,12,13,14).
What are the key properties of 5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine has a molecular weight of 274.16 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 80868403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).