4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine

C10H8F3N5O2S — CID 4773324

IUPAC4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(SCn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C10H8F3N5O2S/c1-6-2-8(10(11,12)13)16-9(15-6)21-5-17-4-7(3-14-17)18(19)20/h2-4H,5H2,1H3
InChIKeyIXGDBKCCJWJOPQ-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.66
Rot. Bonds4

About 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine

4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 4773324) has the molecular formula C10H8F3N5O2S and a molecular weight of 319.27 g/mol. Its IUPAC name is 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
PubChem CID4773324
Molecular FormulaC10H8F3N5O2S
Molecular Weight319.27 g/mol
Exact Mass319.04
IUPAC Name4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(SCn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C10H8F3N5O2S/c1-6-2-8(10(11,12)13)16-9(15-6)21-5-17-4-7(3-14-17)18(19)20/h2-4H,5H2,1H3
InChIKeyIXGDBKCCJWJOPQ-UHFFFAOYSA-N
XLogP2.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.66
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-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine (CID 4773324) is 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine is Cc1cc(C(F)(F)F)nc(SCn2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is IXGDBKCCJWJOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O2S/c1-6-2-8(10(11,12)13)16-9(15-6)21-5-17-4-7(3-14-17)18(19)20/h2-4H,5H2,1H3.
What are the key properties of 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 319.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 4773324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).