[1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid

C13H11ClF6N4O2 — CID 146194143

IUPAC[1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCc1cnn(Cc2ccc(C(F)(F)F)nc2Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H10ClF3N4.C2HF3O2/c12-10-8(1-2-9(18-10)11(13,14)15)6-19-5-7(3-16)4-17-19;3-2(4,5)1(6)7/h1-2,4-5H,3,6,16H2;(H,6,7)
InChIKeyHRSADPNDQCZEDB-UHFFFAOYSA-N
MW404.70 g/mol
LogP3.09
Rot. Bonds3

About [1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid

[1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 146194143) has the molecular formula C13H11ClF6N4O2 and a molecular weight of 404.70 g/mol. Its IUPAC name is [1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID146194143
Molecular FormulaC13H11ClF6N4O2
Molecular Weight404.70 g/mol
Exact Mass404.05
IUPAC Name[1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCc1cnn(Cc2ccc(C(F)(F)F)nc2Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H10ClF3N4.C2HF3O2/c12-10-8(1-2-9(18-10)11(13,14)15)6-19-5-7(3-16)4-17-19;3-2(4,5)1(6)7/h1-2,4-5H,3,6,16H2;(H,6,7)
InChIKeyHRSADPNDQCZEDB-UHFFFAOYSA-N
XLogP3.09
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.70
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid (CID 146194143) is [1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid is NCc1cnn(Cc2ccc(C(F)(F)F)nc2Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is HRSADPNDQCZEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N4.C2HF3O2/c12-10-8(1-2-9(18-10)11(13,14)15)6-19-5-7(3-16)4-17-19;3-2(4,5)1(6)7/h1-2,4-5H,3,6,16H2;(H,6,7).
What are the key properties of [1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid?
[1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 404.70 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146194143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).