[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride

C12H14ClF3N4O — CID 146194420

IUPAC[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride
SMILESCOc1cc(Cn2cc(CN)cn2)cnc1C(F)(F)F.Cl
InChIInChI=1S/C12H13F3N4O.ClH/c1-20-10-2-8(4-17-11(10)12(13,14)15)6-19-7-9(3-16)5-18-19;/h2,4-5,7H,3,6,16H2,1H3;1H
InChIKeyFBSKJFVCDGXNOK-UHFFFAOYSA-N
MW322.72 g/mol
LogP2.23
Rot. Bonds4

About [1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride

[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride (PubChem CID 146194420) has the molecular formula C12H14ClF3N4O and a molecular weight of 322.72 g/mol. Its IUPAC name is [1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride
PubChem CID146194420
Molecular FormulaC12H14ClF3N4O
Molecular Weight322.72 g/mol
Exact Mass322.08
IUPAC Name[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride
SMILESCOc1cc(Cn2cc(CN)cn2)cnc1C(F)(F)F.Cl
InChIInChI=1S/C12H13F3N4O.ClH/c1-20-10-2-8(4-17-11(10)12(13,14)15)6-19-7-9(3-16)5-18-19;/h2,4-5,7H,3,6,16H2,1H3;1H
InChIKeyFBSKJFVCDGXNOK-UHFFFAOYSA-N
XLogP2.23
TPSA65.96 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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride?
The IUPAC name of [1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride (CID 146194420) is [1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride is COc1cc(Cn2cc(CN)cn2)cnc1C(F)(F)F.Cl.
What is the InChIKey of [1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride?
The InChIKey is FBSKJFVCDGXNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O.ClH/c1-20-10-2-8(4-17-11(10)12(13,14)15)6-19-7-9(3-16)5-18-19;/h2,4-5,7H,3,6,16H2,1H3;1H.
What are the key properties of [1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride?
[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride has a molecular weight of 322.72 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 146194420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).