[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate

C21H19F3N4O2 — CID 2747068

IUPAC[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
SMILESCc1ccc(Cn2nc(C(=O)ON=C(N)c3cccc(C(F)(F)F)c3)cc2C)cc1
InChIInChI=1S/C21H19F3N4O2/c1-13-6-8-15(9-7-13)12-28-14(2)10-18(26-28)20(29)30-27-19(25)16-4-3-5-17(11-16)21(22,23)24/h3-11H,12H2,1-2H3,(H2,25,27)
InChIKeyRMWQZKYRWRMVPM-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.04
Rot. Bonds5

About [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate

[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate (PubChem CID 2747068) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
PubChem CID2747068
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
SMILESCc1ccc(Cn2nc(C(=O)ON=C(N)c3cccc(C(F)(F)F)c3)cc2C)cc1
InChIInChI=1S/C21H19F3N4O2/c1-13-6-8-15(9-7-13)12-28-14(2)10-18(26-28)20(29)30-27-19(25)16-4-3-5-17(11-16)21(22,23)24/h3-11H,12H2,1-2H3,(H2,25,27)
InChIKeyRMWQZKYRWRMVPM-UHFFFAOYSA-N
XLogP4.04
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.04
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-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate (CID 2747068) is [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate is Cc1ccc(Cn2nc(C(=O)ON=C(N)c3cccc(C(F)(F)F)c3)cc2C)cc1.
What is the InChIKey of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is RMWQZKYRWRMVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-13-6-8-15(9-7-13)12-28-14(2)10-18(26-28)20(29)30-27-19(25)16-4-3-5-17(11-16)21(22,23)24/h3-11H,12H2,1-2H3,(H2,25,27).
What are the key properties of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 416.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 2747068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).