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

C12H14ClF3N4O — CID 146194663

IUPAC[1-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride
SMILESCOc1ncc(Cn2cc(CN)cn2)cc1C(F)(F)F.Cl
InChIInChI=1S/C12H13F3N4O.ClH/c1-20-11-10(12(13,14)15)2-8(4-17-11)6-19-7-9(3-16)5-18-19;/h2,4-5,7H,3,6,16H2,1H3;1H
InChIKeyOJQSHGPFNPELME-UHFFFAOYSA-N
MW322.72 g/mol
LogP2.23
Rot. Bonds4

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

[1-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride (PubChem CID 146194663) has the molecular formula C12H14ClF3N4O and a molecular weight of 322.72 g/mol. Its IUPAC name is [1-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride
PubChem CID146194663
Molecular FormulaC12H14ClF3N4O
Molecular Weight322.72 g/mol
Exact Mass322.08
IUPAC Name[1-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride
SMILESCOc1ncc(Cn2cc(CN)cn2)cc1C(F)(F)F.Cl
InChIInChI=1S/C12H13F3N4O.ClH/c1-20-11-10(12(13,14)15)2-8(4-17-11)6-19-7-9(3-16)5-18-19;/h2,4-5,7H,3,6,16H2,1H3;1H
InChIKeyOJQSHGPFNPELME-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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Related Compounds

[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride
CID 146194420
2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanamine
CID 167442979
[1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine
CID 146195107
[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methanol
CID 11715423
[1-[[3-(trifluoromethyl)-4-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride
CID 146195478
2-methoxy-5-propyl-3-(trifluoromethyl)pyridine
CID 168920568
[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanamine
CID 62727284
(2S)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol
CID 167442820
[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methanamine
CID 146194560
[1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride
CID 146194795
[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methanamine
CID 82929588
4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butanoic acid
CID 167442924

Frequently Asked Questions

What is the IUPAC name of [1-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride?
The IUPAC name of [1-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride (CID 146194663) is [1-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride is COc1ncc(Cn2cc(CN)cn2)cc1C(F)(F)F.Cl.
What is the InChIKey of [1-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride?
The InChIKey is OJQSHGPFNPELME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O.ClH/c1-20-11-10(12(13,14)15)2-8(4-17-11)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-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride?
[1-[[6-methoxy-5-(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-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 146194663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).