[2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate

C20H17F3N4O2 — CID 22302101

IUPAC[2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate
SMILES[H]/N=C(\COC(=O)c1ccccc1)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C
InChIInChI=1S/C20H17F3N4O2/c1-12-8-15(20(21,22)23)9-18(26-12)27-13(2)16(10-25-27)17(24)11-29-19(28)14-6-4-3-5-7-14/h3-10,24H,11H2,1-2H3/b24-17+
InChIKeyBJSLGVACHISATB-JJIBRWJFSA-N
MW402.38 g/mol
LogP4.13
Rot. Bonds5

About [2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate

[2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate (PubChem CID 22302101) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is [2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate.

Molecular Properties

Compound Name[2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate
PubChem CID22302101
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name[2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate
SMILES[H]/N=C(\COC(=O)c1ccccc1)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C
InChIInChI=1S/C20H17F3N4O2/c1-12-8-15(20(21,22)23)9-18(26-12)27-13(2)16(10-25-27)17(24)11-29-19(28)14-6-4-3-5-7-14/h3-10,24H,11H2,1-2H3/b24-17+
InChIKeyBJSLGVACHISATB-JJIBRWJFSA-N
XLogP4.13
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
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 [2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate?
The IUPAC name of [2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate (CID 22302101) is [2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate.
What is the SMILES notation for [2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate?
The canonical SMILES for [2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate is [H]/N=C(\COC(=O)c1ccccc1)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C.
What is the InChIKey of [2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate?
The InChIKey is BJSLGVACHISATB-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-12-8-15(20(21,22)23)9-18(26-12)27-13(2)16(10-25-27)17(24)11-29-19(28)14-6-4-3-5-7-14/h3-10,24H,11H2,1-2H3/b24-17+.
What are the key properties of [2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate?
[2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate has a molecular weight of 402.38 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate is sourced from PubChem (CID 22302101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).