[1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid

C16H22F3N5O2 — CID 155956103

IUPAC[1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cnccc1CN(C)Cc1c(CN)cnn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5.C2HF3O2/c1-11-7-16-5-4-12(11)9-18(2)10-14-13(6-15)8-17-19(14)3;3-2(4,5)1(6)7/h4-5,7-8H,6,9-10,15H2,1-3H3;(H,6,7)
InChIKeyDOAGQYHZTMSTQD-UHFFFAOYSA-N
MW373.38 g/mol
LogP1.85
Rot. Bonds5

About [1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid

[1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 155956103) has the molecular formula C16H22F3N5O2 and a molecular weight of 373.38 g/mol. Its IUPAC name is [1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID155956103
Molecular FormulaC16H22F3N5O2
Molecular Weight373.38 g/mol
Exact Mass373.17
IUPAC Name[1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cnccc1CN(C)Cc1c(CN)cnn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5.C2HF3O2/c1-11-7-16-5-4-12(11)9-18(2)10-14-13(6-15)8-17-19(14)3;3-2(4,5)1(6)7/h4-5,7-8H,6,9-10,15H2,1-3H3;(H,6,7)
InChIKeyDOAGQYHZTMSTQD-UHFFFAOYSA-N
XLogP1.85
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid (CID 155956103) is [1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid is Cc1cnccc1CN(C)Cc1c(CN)cnn1C.O=C(O)C(F)(F)F.
What is the InChIKey of [1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is DOAGQYHZTMSTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5.C2HF3O2/c1-11-7-16-5-4-12(11)9-18(2)10-14-13(6-15)8-17-19(14)3;3-2(4,5)1(6)7/h4-5,7-8H,6,9-10,15H2,1-3H3;(H,6,7).
What are the key properties of [1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid?
[1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 373.38 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]pyrazol-4-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155956103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).