5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile

C16H10Cl2F3N7 — CID 71735990

IUPAC5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(/C=N/c2n[nH]c(Nc3cccc(Cl)c3)c2C#N)c1Cl
InChIInChI=1S/C16H10Cl2F3N7/c1-28-13(18)11(12(27-28)16(19,20)21)7-23-14-10(6-22)15(26-25-14)24-9-4-2-3-8(17)5-9/h2-5,7H,1H3,(H2,24,25,26)/b23-7+
InChIKeyQXNNARYCFKVYQG-HCGXMYGOSA-N
MW428.21 g/mol
LogP4.83
Rot. Bonds4

About 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile

5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 71735990) has the molecular formula C16H10Cl2F3N7 and a molecular weight of 428.21 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID71735990
Molecular FormulaC16H10Cl2F3N7
Molecular Weight428.21 g/mol
Exact Mass427.03
IUPAC Name5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(/C=N/c2n[nH]c(Nc3cccc(Cl)c3)c2C#N)c1Cl
InChIInChI=1S/C16H10Cl2F3N7/c1-28-13(18)11(12(27-28)16(19,20)21)7-23-14-10(6-22)15(26-25-14)24-9-4-2-3-8(17)5-9/h2-5,7H,1H3,(H2,24,25,26)/b23-7+
InChIKeyQXNNARYCFKVYQG-HCGXMYGOSA-N
XLogP4.83
TPSA94.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.21
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile (CID 71735990) is 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(/C=N/c2n[nH]c(Nc3cccc(Cl)c3)c2C#N)c1Cl.
What is the InChIKey of 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is QXNNARYCFKVYQG-HCGXMYGOSA-N. The full InChI is InChI=1S/C16H10Cl2F3N7/c1-28-13(18)11(12(27-28)16(19,20)21)7-23-14-10(6-22)15(26-25-14)24-9-4-2-3-8(17)5-9/h2-5,7H,1H3,(H2,24,25,26)/b23-7+.
What are the key properties of 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile?
5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 428.21 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 71735990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).