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

C12H9F2N5O2S — CID 4773320

IUPAC6-(difluoromethyl)-4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C(F)F)nc(SCn2cc([N+](=O)[O-])cn2)c1C#N
InChIInChI=1S/C12H9F2N5O2S/c1-7-2-10(11(13)14)17-12(9(7)3-15)22-6-18-5-8(4-16-18)19(20)21/h2,4-5,11H,6H2,1H3
InChIKeyBRTHHHNLXSYZON-UHFFFAOYSA-N
MW325.30 g/mol
LogP3.05
Rot. Bonds5

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

6-(difluoromethyl)-4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 4773320) has the molecular formula C12H9F2N5O2S and a molecular weight of 325.30 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethyl)-4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID4773320
Molecular FormulaC12H9F2N5O2S
Molecular Weight325.30 g/mol
Exact Mass325.04
IUPAC Name6-(difluoromethyl)-4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C(F)F)nc(SCn2cc([N+](=O)[O-])cn2)c1C#N
InChIInChI=1S/C12H9F2N5O2S/c1-7-2-10(11(13)14)17-12(9(7)3-15)22-6-18-5-8(4-16-18)19(20)21/h2,4-5,11H,6H2,1H3
InChIKeyBRTHHHNLXSYZON-UHFFFAOYSA-N
XLogP3.05
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 53.05
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 6-(difluoromethyl)-4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-(difluoromethyl)-4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 4773320) is 6-(difluoromethyl)-4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(difluoromethyl)-4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-(difluoromethyl)-4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine-3-carbonitrile is Cc1cc(C(F)F)nc(SCn2cc([N+](=O)[O-])cn2)c1C#N.
What is the InChIKey of 6-(difluoromethyl)-4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is BRTHHHNLXSYZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N5O2S/c1-7-2-10(11(13)14)17-12(9(7)3-15)22-6-18-5-8(4-16-18)19(20)21/h2,4-5,11H,6H2,1H3.
What are the key properties of 6-(difluoromethyl)-4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine-3-carbonitrile?
6-(difluoromethyl)-4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 325.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-methyl-2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 4773320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).