2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile

C13H7F3N4S — CID 2821035

IUPAC2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C=C(C#N)C#N)s1
InChIInChI=1S/C13H7F3N4S/c1-20-10(5-12(19-20)13(14,15)16)11-3-2-9(21-11)4-8(6-17)7-18/h2-5H,1H3
InChIKeyOPCLHTFFBHLMPT-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.60
Rot. Bonds2

About 2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 2821035) has the molecular formula C13H7F3N4S and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID2821035
Molecular FormulaC13H7F3N4S
Molecular Weight308.29 g/mol
Exact Mass308.03
IUPAC Name2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C=C(C#N)C#N)s1
InChIInChI=1S/C13H7F3N4S/c1-20-10(5-12(19-20)13(14,15)16)11-3-2-9(21-11)4-8(6-17)7-18/h2-5H,1H3
InChIKeyOPCLHTFFBHLMPT-UHFFFAOYSA-N
XLogP3.60
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]-thiophene-2-sulfonamide
CID 2820380
5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-sulfonamide
CID 2820331
5-[1-Methyl-5-(Trifluoromethyl)-1H-Pyrazol-3-Yl]Thiophene-2-Sulfonyl Chloride
CID 2775671
4-Bromo-3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 2819997
5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-carbaldehyde thiosemicarbazone
CID 11067581
1-Methyl-5-(thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-4-amine
CID 155893904
1-Methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride
CID 162644500
5-[1-Methyl-3-(trifluoromethyl)-1h-pyrazol-5-yl]thiophene-2-sulfonyl chloride
CID 2775673
6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione
CID 2821284
(E)-2-methylsulfonyl-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile
CID 5715766
1-Methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 4076860
1-tert-Butyl-3-(trifluoromethyl)-5-(2-thienyl)-1H-pyrazole
CID 71508184

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 2821035) is 2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile is Cn1nc(C(F)(F)F)cc1-c1ccc(C=C(C#N)C#N)s1.
What is the InChIKey of 2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is OPCLHTFFBHLMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4S/c1-20-10(5-12(19-20)13(14,15)16)11-3-2-9(21-11)4-8(6-17)7-18/h2-5H,1H3.
What are the key properties of 2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 308.29 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 2821035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).