1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride

C12H14ClF3N4O — CID 175098349

IUPAC1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride
SMILESCNc1cnn(Cc2cnc(C(F)(F)F)cc2OC)c1.Cl
InChIInChI=1S/C12H13F3N4O.ClH/c1-16-9-5-18-19(7-9)6-8-4-17-11(12(13,14)15)3-10(8)20-2;/h3-5,7,16H,6H2,1-2H3;1H
InChIKeyATFUUUFWODCIJV-UHFFFAOYSA-N
MW322.72 g/mol
LogP2.82
Rot. Bonds4

About 1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride

1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride (PubChem CID 175098349) has the molecular formula C12H14ClF3N4O and a molecular weight of 322.72 g/mol. Its IUPAC name is 1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride
PubChem CID175098349
Molecular FormulaC12H14ClF3N4O
Molecular Weight322.72 g/mol
Exact Mass322.08
IUPAC Name1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride
SMILESCNc1cnn(Cc2cnc(C(F)(F)F)cc2OC)c1.Cl
InChIInChI=1S/C12H13F3N4O.ClH/c1-16-9-5-18-19(7-9)6-8-4-17-11(12(13,14)15)3-10(8)20-2;/h3-5,7,16H,6H2,1-2H3;1H
InChIKeyATFUUUFWODCIJV-UHFFFAOYSA-N
XLogP2.82
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride?
The IUPAC name of 1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride (CID 175098349) is 1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride.
What is the SMILES notation for 1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride?
The canonical SMILES for 1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride is CNc1cnn(Cc2cnc(C(F)(F)F)cc2OC)c1.Cl.
What is the InChIKey of 1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride?
The InChIKey is ATFUUUFWODCIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O.ClH/c1-16-9-5-18-19(7-9)6-8-4-17-11(12(13,14)15)3-10(8)20-2;/h3-5,7,16H,6H2,1-2H3;1H.
What are the key properties of 1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride?
1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride has a molecular weight of 322.72 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylpyrazol-4-amine;hydrochloride is sourced from PubChem (CID 175098349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).