4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol

C9H14F3N3O2 — CID 171890180

IUPAC4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol
SMILESCNCCC(O)C(O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H14F3N3O2/c1-13-3-2-6(16)7(17)5-4-14-15-8(5)9(10,11)12/h4,6-7,13,16-17H,2-3H2,1H3,(H,14,15)
InChIKeyVLCQDJLKBWMUIB-UHFFFAOYSA-N
MW253.22 g/mol
LogP0.43
Rot. Bonds5

About 4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol

4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol (PubChem CID 171890180) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol.

Molecular Properties

Compound Name4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol
PubChem CID171890180
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Name4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol
SMILESCNCCC(O)C(O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H14F3N3O2/c1-13-3-2-6(16)7(17)5-4-14-15-8(5)9(10,11)12/h4,6-7,13,16-17H,2-3H2,1H3,(H,14,15)
InChIKeyVLCQDJLKBWMUIB-UHFFFAOYSA-N
XLogP0.43
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,3-dihydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propyl]acetamide
CID 170830021
1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanol
CID 141194095
4-(methylamino)-1-[4-(trifluoromethyl)-3-pyridinyl]butane-1,2-diol
CID 171890626
1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890868
1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890738
1-[2-amino-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890869
methyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate
CID 138046215
1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171891129
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 131601570
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid
CID 171891161
1-(5-tert-butyl-1H-pyrazol-4-yl)-2-(methylamino)ethanol
CID 83831395
2-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
CID 96862308

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol?
The IUPAC name of 4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol (CID 171890180) is 4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol.
What is the SMILES notation for 4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol?
The canonical SMILES for 4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol is CNCCC(O)C(O)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol?
The InChIKey is VLCQDJLKBWMUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-13-3-2-6(16)7(17)5-4-14-15-8(5)9(10,11)12/h4,6-7,13,16-17H,2-3H2,1H3,(H,14,15).
What are the key properties of 4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol?
4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol has a molecular weight of 253.22 g/mol, XLogP of 0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol is sourced from PubChem (CID 171890180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).