4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

C12H8F3N5O2S — CID 4773248

IUPAC4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)nc(SCn2cc([N+](=O)[O-])cn2)c1C#N
InChIInChI=1S/C12H8F3N5O2S/c1-7-2-10(12(13,14)15)18-11(9(7)3-16)23-6-19-5-8(4-17-19)20(21)22/h2,4-5H,6H2,1H3
InChIKeyZWCGKHHTIOEIFP-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.13
Rot. Bonds4

About 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4773248) has the molecular formula C12H8F3N5O2S and a molecular weight of 343.29 g/mol. Its IUPAC name is 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4773248
Molecular FormulaC12H8F3N5O2S
Molecular Weight343.29 g/mol
Exact Mass343.04
IUPAC Name4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)nc(SCn2cc([N+](=O)[O-])cn2)c1C#N
InChIInChI=1S/C12H8F3N5O2S/c1-7-2-10(12(13,14)15)18-11(9(7)3-16)23-6-19-5-8(4-17-19)20(21)22/h2,4-5H,6H2,1H3
InChIKeyZWCGKHHTIOEIFP-UHFFFAOYSA-N
XLogP3.13
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.13
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)pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 4773248) is 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)nc(SCn2cc([N+](=O)[O-])cn2)c1C#N.
What is the InChIKey of 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ZWCGKHHTIOEIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O2S/c1-7-2-10(12(13,14)15)18-11(9(7)3-16)23-6-19-5-8(4-17-19)20(21)22/h2,4-5H,6H2,1H3.
What are the key properties of 4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 343.29 g/mol, XLogP of 3.13, 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)pyridine-3-carbonitrile is sourced from PubChem (CID 4773248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).