4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol

C21H31F3N4O2 — CID 122180642

IUPAC4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol
SMILESCNCCN(C)Cc1cn[nH]c1-c1cc(OC(CO)CC(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C21H31F3N4O2/c1-14(2)7-19(13-29)30-18-9-15(8-17(10-18)21(22,23)24)20-16(11-26-27-20)12-28(4)6-5-25-3/h8-11,14,19,25,29H,5-7,12-13H2,1-4H3,(H,26,27)
InChIKeyFYZDIUPNFFHKJM-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.53
Rot. Bonds11

About 4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol

4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol (PubChem CID 122180642) has the molecular formula C21H31F3N4O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol.

Molecular Properties

Compound Name4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol
PubChem CID122180642
Molecular FormulaC21H31F3N4O2
Molecular Weight428.50 g/mol
Exact Mass428.24
IUPAC Name4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol
SMILESCNCCN(C)Cc1cn[nH]c1-c1cc(OC(CO)CC(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C21H31F3N4O2/c1-14(2)7-19(13-29)30-18-9-15(8-17(10-18)21(22,23)24)20-16(11-26-27-20)12-28(4)6-5-25-3/h8-11,14,19,25,29H,5-7,12-13H2,1-4H3,(H,26,27)
InChIKeyFYZDIUPNFFHKJM-UHFFFAOYSA-N
XLogP3.53
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol?
The IUPAC name of 4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol (CID 122180642) is 4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol.
What is the SMILES notation for 4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol?
The canonical SMILES for 4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol is CNCCN(C)Cc1cn[nH]c1-c1cc(OC(CO)CC(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol?
The InChIKey is FYZDIUPNFFHKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O2/c1-14(2)7-19(13-29)30-18-9-15(8-17(10-18)21(22,23)24)20-16(11-26-27-20)12-28(4)6-5-25-3/h8-11,14,19,25,29H,5-7,12-13H2,1-4H3,(H,26,27).
What are the key properties of 4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol?
4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol has a molecular weight of 428.50 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol is sourced from PubChem (CID 122180642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).