N-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

C10H9F3N6O2 — CID 80840144

IUPACN-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCCNc1ncnc(-n2ccc(C(F)(F)F)n2)c1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N6O2/c1-2-14-8-7(19(20)21)9(16-5-15-8)18-4-3-6(17-18)10(11,12)13/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeySMPRYXOFHKKUBE-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.02
Rot. Bonds4

About N-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

N-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (PubChem CID 80840144) has the molecular formula C10H9F3N6O2 and a molecular weight of 302.22 g/mol. Its IUPAC name is N-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
PubChem CID80840144
Molecular FormulaC10H9F3N6O2
Molecular Weight302.22 g/mol
Exact Mass302.07
IUPAC NameN-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCCNc1ncnc(-n2ccc(C(F)(F)F)n2)c1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N6O2/c1-2-14-8-7(19(20)21)9(16-5-15-8)18-4-3-6(17-18)10(11,12)13/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeySMPRYXOFHKKUBE-UHFFFAOYSA-N
XLogP2.02
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.02
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 N-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The IUPAC name of N-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (CID 80840144) is N-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is CCNc1ncnc(-n2ccc(C(F)(F)F)n2)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The InChIKey is SMPRYXOFHKKUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6O2/c1-2-14-8-7(19(20)21)9(16-5-15-8)18-4-3-6(17-18)10(11,12)13/h3-5H,2H2,1H3,(H,14,15,16).
What are the key properties of N-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
N-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine has a molecular weight of 302.22 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 80840144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).