5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine

C26H22F6N8 — CID 160673233

IUPAC5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
SMILESNCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1.[C-]#[N+]c1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1
InChIInChI=1S/C13H9F3N4.C13H13F3N4/c1-17-10-7-20(19-12(10)8-2-3-8)9-4-5-11(18-6-9)13(14,15)16;14-13(15,16)11-4-3-10(6-18-11)20-7-9(5-17)12(19-20)8-1-2-8/h4-8H,2-3H2;3-4,6-8H,1-2,5,17H2
InChIKeyRNEYMJMAEPGRCB-UHFFFAOYSA-N
MW560.51 g/mol
LogP6.34
Rot. Bonds5

About 5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine

5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine (PubChem CID 160673233) has the molecular formula C26H22F6N8 and a molecular weight of 560.51 g/mol. Its IUPAC name is 5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
PubChem CID160673233
Molecular FormulaC26H22F6N8
Molecular Weight560.51 g/mol
Exact Mass560.19
IUPAC Name5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
SMILESNCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1.[C-]#[N+]c1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1
InChIInChI=1S/C13H9F3N4.C13H13F3N4/c1-17-10-7-20(19-12(10)8-2-3-8)9-4-5-11(18-6-9)13(14,15)16;14-13(15,16)11-4-3-10(6-18-11)20-7-9(5-17)12(19-20)8-1-2-8/h4-8H,2-3H2;3-4,6-8H,1-2,5,17H2
InChIKeyRNEYMJMAEPGRCB-UHFFFAOYSA-N
XLogP6.34
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?
The IUPAC name of 5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine (CID 160673233) is 5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine.
What is the SMILES notation for 5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?
The canonical SMILES for 5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine is NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1.[C-]#[N+]c1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1.
What is the InChIKey of 5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?
The InChIKey is RNEYMJMAEPGRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4.C13H13F3N4/c1-17-10-7-20(19-12(10)8-2-3-8)9-4-5-11(18-6-9)13(14,15)16;14-13(15,16)11-4-3-10(6-18-11)20-7-9(5-17)12(19-20)8-1-2-8/h4-8H,2-3H2;3-4,6-8H,1-2,5,17H2.
What are the key properties of 5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?
5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine has a molecular weight of 560.51 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopropyl-4-isocyanopyrazol-1-yl)-2-(trifluoromethyl)pyridine;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine is sourced from PubChem (CID 160673233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).