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

C21H31F3N4O — CID 131982555

IUPACN,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1-c1cc(OCCCC(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C21H31F3N4O/c1-15(2)6-5-9-29-19-11-16(10-18(12-19)21(22,23)24)20-17(13-26-27-20)14-28(4)8-7-25-3/h10-13,15,25H,5-9,14H2,1-4H3,(H,26,27)
InChIKeyOKGKGWAHCHDKPH-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.56
Rot. Bonds11

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

N,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 131982555) has the molecular formula C21H31F3N4O and a molecular weight of 412.50 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
PubChem CID131982555
Molecular FormulaC21H31F3N4O
Molecular Weight412.50 g/mol
Exact Mass412.24
IUPAC NameN,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1-c1cc(OCCCC(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C21H31F3N4O/c1-15(2)6-5-9-29-19-11-16(10-18(12-19)21(22,23)24)20-17(13-26-27-20)14-28(4)8-7-25-3/h10-13,15,25H,5-9,14H2,1-4H3,(H,26,27)
InChIKeyOKGKGWAHCHDKPH-UHFFFAOYSA-N
XLogP4.56
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (CID 131982555) is N,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is CNCCN(C)Cc1cn[nH]c1-c1cc(OCCCC(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of N,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is OKGKGWAHCHDKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O/c1-15(2)6-5-9-29-19-11-16(10-18(12-19)21(22,23)24)20-17(13-26-27-20)14-28(4)8-7-25-3/h10-13,15,25H,5-9,14H2,1-4H3,(H,26,27).
What are the key properties of N,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 412.50 g/mol, XLogP of 4.56, 11 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-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 131982555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).