(Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile

C14H9F3N6S — CID 2821099

IUPAC(Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile
SMILESCn1nc(-c2ccc(/C=N/C(C#N)=C(\N)C#N)s2)cc1C(F)(F)F
InChIInChI=1S/C14H9F3N6S/c1-23-13(14(15,16)17)4-10(22-23)12-3-2-8(24-12)7-21-11(6-19)9(20)5-18/h2-4,7H,20H2,1H3/b11-9-,21-7+
InChIKeyFNTMVLAIDKSULA-SIMPAMIASA-N
MW350.33 g/mol
LogP2.80
Rot. Bonds3

About (Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile

(Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile (PubChem CID 2821099) has the molecular formula C14H9F3N6S and a molecular weight of 350.33 g/mol. Its IUPAC name is (Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile
PubChem CID2821099
Molecular FormulaC14H9F3N6S
Molecular Weight350.33 g/mol
Exact Mass350.06
IUPAC Name(Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile
SMILESCn1nc(-c2ccc(/C=N/C(C#N)=C(\N)C#N)s2)cc1C(F)(F)F
InChIInChI=1S/C14H9F3N6S/c1-23-13(14(15,16)17)4-10(22-23)12-3-2-8(24-12)7-21-11(6-19)9(20)5-18/h2-4,7H,20H2,1H3/b11-9-,21-7+
InChIKeyFNTMVLAIDKSULA-SIMPAMIASA-N
XLogP2.80
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
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
2-[[5-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-2-thienyl]methylene]propanedinitrile
CID 2821035
N-(4-chlorophenyl)-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanimine
CID 2821134
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
N-[(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]acetamide
CID 5926487

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile?
The IUPAC name of (Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile (CID 2821099) is (Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for (Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for (Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile is Cn1nc(-c2ccc(/C=N/C(C#N)=C(\N)C#N)s2)cc1C(F)(F)F.
What is the InChIKey of (Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile?
The InChIKey is FNTMVLAIDKSULA-SIMPAMIASA-N. The full InChI is InChI=1S/C14H9F3N6S/c1-23-13(14(15,16)17)4-10(22-23)12-3-2-8(24-12)7-21-11(6-19)9(20)5-18/h2-4,7H,20H2,1H3/b11-9-,21-7+.
What are the key properties of (Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile?
(Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile has a molecular weight of 350.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 2821099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).