[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate

C19H12F6N4O2 — CID 2807984

IUPAC[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESNC(=NOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F6N4O2/c20-18(21,22)12-8-6-11(7-9-12)16(26)28-31-17(30)14-10-27-29(15(14)19(23,24)25)13-4-2-1-3-5-13/h1-10H,(H2,26,28)
InChIKeyVIKGKQJHOOOBOY-UHFFFAOYSA-N
MW442.32 g/mol
LogP4.39
Rot. Bonds4

About [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate

[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 2807984) has the molecular formula C19H12F6N4O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID2807984
Molecular FormulaC19H12F6N4O2
Molecular Weight442.32 g/mol
Exact Mass442.09
IUPAC Name[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESNC(=NOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F6N4O2/c20-18(21,22)12-8-6-11(7-9-12)16(26)28-31-17(30)14-10-27-29(15(14)19(23,24)25)13-4-2-1-3-5-13/h1-10H,(H2,26,28)
InChIKeyVIKGKQJHOOOBOY-UHFFFAOYSA-N
XLogP4.39
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 2807984) is [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate is NC(=NOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is VIKGKQJHOOOBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N4O2/c20-18(21,22)12-8-6-11(7-9-12)16(26)28-31-17(30)14-10-27-29(15(14)19(23,24)25)13-4-2-1-3-5-13/h1-10H,(H2,26,28).
What are the key properties of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 442.32 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2807984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).