N'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

C17H22F4N4O — CID 85472766

IUPACN'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCC(C)Oc1ccc(-c2[nH]ncc2CN(C)CCN)c(F)c1C(F)(F)F
InChIInChI=1S/C17H22F4N4O/c1-10(2)26-13-5-4-12(15(18)14(13)17(19,20)21)16-11(8-23-24-16)9-25(3)7-6-22/h4-5,8,10H,6-7,9,22H2,1-3H3,(H,23,24)
InChIKeyOSSFLOZMQFYBHD-UHFFFAOYSA-N
MW374.38 g/mol
LogP3.41
Rot. Bonds7

About N'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

N'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 85472766) has the molecular formula C17H22F4N4O and a molecular weight of 374.38 g/mol. Its IUPAC name is N'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
PubChem CID85472766
Molecular FormulaC17H22F4N4O
Molecular Weight374.38 g/mol
Exact Mass374.17
IUPAC NameN'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCC(C)Oc1ccc(-c2[nH]ncc2CN(C)CCN)c(F)c1C(F)(F)F
InChIInChI=1S/C17H22F4N4O/c1-10(2)26-13-5-4-12(15(18)14(13)17(19,20)21)16-11(8-23-24-16)9-25(3)7-6-22/h4-5,8,10H,6-7,9,22H2,1-3H3,(H,23,24)
InChIKeyOSSFLOZMQFYBHD-UHFFFAOYSA-N
XLogP3.41
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (CID 85472766) is N'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is CC(C)Oc1ccc(-c2[nH]ncc2CN(C)CCN)c(F)c1C(F)(F)F.
What is the InChIKey of N'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The InChIKey is OSSFLOZMQFYBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N4O/c1-10(2)26-13-5-4-12(15(18)14(13)17(19,20)21)16-11(8-23-24-16)9-25(3)7-6-22/h4-5,8,10H,6-7,9,22H2,1-3H3,(H,23,24).
What are the key properties of N'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
N'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 374.38 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[2-fluoro-4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 85472766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).