3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C18H17F3N6O2 — CID 25120175

IUPAC3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cc(CO)[nH]n3)cnc12
InChIInChI=1S/C18H17F3N6O2/c19-18(20,21)10-2-3-14-12(6-10)24-16(22-4-1-5-28)17-23-8-15(27(14)17)13-7-11(9-29)25-26-13/h2-3,6-8,28-29H,1,4-5,9H2,(H,22,24)(H,25,26)
InChIKeyYLRZUHHLAYIMCL-UHFFFAOYSA-N
MW406.37 g/mol
LogP2.58
Rot. Bonds6

About 3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 25120175) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID25120175
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cc(CO)[nH]n3)cnc12
InChIInChI=1S/C18H17F3N6O2/c19-18(20,21)10-2-3-14-12(6-10)24-16(22-4-1-5-28)17-23-8-15(27(14)17)13-7-11(9-29)25-26-13/h2-3,6-8,28-29H,1,4-5,9H2,(H,22,24)(H,25,26)
InChIKeyYLRZUHHLAYIMCL-UHFFFAOYSA-N
XLogP2.58
TPSA111.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 25120175) is 3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cc(CO)[nH]n3)cnc12.
What is the InChIKey of 3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is YLRZUHHLAYIMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c19-18(20,21)10-2-3-14-12(6-10)24-16(22-4-1-5-28)17-23-8-15(27(14)17)13-7-11(9-29)25-26-13/h2-3,6-8,28-29H,1,4-5,9H2,(H,22,24)(H,25,26).
What are the key properties of 3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 406.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 25120175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).