N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

C22H25F3N4O — CID 85473275

IUPACN,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(Oc2ccccc2)c1C
InChIInChI=1S/C22H25F3N4O/c1-15-19(21-16(13-27-28-21)14-29(3)10-9-26-2)11-17(22(23,24)25)12-20(15)30-18-7-5-4-6-8-18/h4-8,11-13,26H,9-10,14H2,1-3H3,(H,27,28)
InChIKeyKERWCXUTPDMAKZ-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.85
Rot. Bonds8

About N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 85473275) has the molecular formula C22H25F3N4O and a molecular weight of 418.46 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
PubChem CID85473275
Molecular FormulaC22H25F3N4O
Molecular Weight418.46 g/mol
Exact Mass418.20
IUPAC NameN,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(Oc2ccccc2)c1C
InChIInChI=1S/C22H25F3N4O/c1-15-19(21-16(13-27-28-21)14-29(3)10-9-26-2)11-17(22(23,24)25)12-20(15)30-18-7-5-4-6-8-18/h4-8,11-13,26H,9-10,14H2,1-3H3,(H,27,28)
InChIKeyKERWCXUTPDMAKZ-UHFFFAOYSA-N
XLogP4.85
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (CID 85473275) is N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is CNCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(Oc2ccccc2)c1C.
What is the InChIKey of N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is KERWCXUTPDMAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O/c1-15-19(21-16(13-27-28-21)14-29(3)10-9-26-2)11-17(22(23,24)25)12-20(15)30-18-7-5-4-6-8-18/h4-8,11-13,26H,9-10,14H2,1-3H3,(H,27,28).
What are the key properties of N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 418.46 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 85473275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).