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

C21H23F3N4O — CID 85473143

IUPACN'-methyl-N'-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine
SMILESCc1cc(Oc2ccccc2)c(C(F)(F)F)cc1-c1cn[nH]c1CN(C)CCN
InChIInChI=1S/C21H23F3N4O/c1-14-10-20(29-15-6-4-3-5-7-15)18(21(22,23)24)11-16(14)17-12-26-27-19(17)13-28(2)9-8-25/h3-7,10-12H,8-9,13,25H2,1-2H3,(H,26,27)
InChIKeyFSOXKNLSBSUDID-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.59
Rot. Bonds7

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

N'-methyl-N'-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine (PubChem CID 85473143) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is N'-methyl-N'-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N'-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine
PubChem CID85473143
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC NameN'-methyl-N'-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine
SMILESCc1cc(Oc2ccccc2)c(C(F)(F)F)cc1-c1cn[nH]c1CN(C)CCN
InChIInChI=1S/C21H23F3N4O/c1-14-10-20(29-15-6-4-3-5-7-15)18(21(22,23)24)11-16(14)17-12-26-27-19(17)13-28(2)9-8-25/h3-7,10-12H,8-9,13,25H2,1-2H3,(H,26,27)
InChIKeyFSOXKNLSBSUDID-UHFFFAOYSA-N
XLogP4.59
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-methyl-N'-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine (CID 85473143) is N'-methyl-N'-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N'-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N'-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine is Cc1cc(Oc2ccccc2)c(C(F)(F)F)cc1-c1cn[nH]c1CN(C)CCN.
What is the InChIKey of N'-methyl-N'-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine?
The InChIKey is FSOXKNLSBSUDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-14-10-20(29-15-6-4-3-5-7-15)18(21(22,23)24)11-16(14)17-12-26-27-19(17)13-28(2)9-8-25/h3-7,10-12H,8-9,13,25H2,1-2H3,(H,26,27).
What are the key properties of N'-methyl-N'-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine?
N'-methyl-N'-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine has a molecular weight of 404.44 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 85473143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).