N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

C20H24N4O — CID 86271990

IUPACN,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H24N4O/c1-21-12-13-24(2)15-17-14-22-23-20(17)16-8-10-19(11-9-16)25-18-6-4-3-5-7-18/h3-11,14,21H,12-13,15H2,1-2H3,(H,22,23)
InChIKeyQHIMYOALGVLKHC-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.52
Rot. Bonds8

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

N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 86271990) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
PubChem CID86271990
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC NameN,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H24N4O/c1-21-12-13-24(2)15-17-14-22-23-20(17)16-8-10-19(11-9-16)25-18-6-4-3-5-7-18/h3-11,14,21H,12-13,15H2,1-2H3,(H,22,23)
InChIKeyQHIMYOALGVLKHC-UHFFFAOYSA-N
XLogP3.52
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.52
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-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (CID 86271990) is N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is CNCCN(C)Cc1cn[nH]c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is QHIMYOALGVLKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-21-12-13-24(2)15-17-14-22-23-20(17)16-8-10-19(11-9-16)25-18-6-4-3-5-7-18/h3-11,14,21H,12-13,15H2,1-2H3,(H,22,23).
What are the key properties of N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 336.44 g/mol, XLogP of 3.52, 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-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 86271990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).