5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile

C13H8F3N5O3S — CID 11537982

IUPAC5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile
SMILESCSc1nn(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(N)c1C#N
InChIInChI=1S/C13H8F3N5O3S/c1-25-11-8(5-17)10(18)20(19-11)12(22)7-3-2-6(13(14,15)16)4-9(7)21(23)24/h2-4H,18H2,1H3
InChIKeyVRMUQDZVGDJBOB-UHFFFAOYSA-N
MW371.30 g/mol
LogP2.67
Rot. Bonds3

About 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile

5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile (PubChem CID 11537982) has the molecular formula C13H8F3N5O3S and a molecular weight of 371.30 g/mol. Its IUPAC name is 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile
PubChem CID11537982
Molecular FormulaC13H8F3N5O3S
Molecular Weight371.30 g/mol
Exact Mass371.03
IUPAC Name5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile
SMILESCSc1nn(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(N)c1C#N
InChIInChI=1S/C13H8F3N5O3S/c1-25-11-8(5-17)10(18)20(19-11)12(22)7-3-2-6(13(14,15)16)4-9(7)21(23)24/h2-4H,18H2,1H3
InChIKeyVRMUQDZVGDJBOB-UHFFFAOYSA-N
XLogP2.67
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile (CID 11537982) is 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile is CSc1nn(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(N)c1C#N.
What is the InChIKey of 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile?
The InChIKey is VRMUQDZVGDJBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5O3S/c1-25-11-8(5-17)10(18)20(19-11)12(22)7-3-2-6(13(14,15)16)4-9(7)21(23)24/h2-4H,18H2,1H3.
What are the key properties of 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile?
5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile has a molecular weight of 371.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 11537982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).