N'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine

C21H25ClN4 — CID 1096827

IUPACN'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine
SMILESCN(C)CCN(Cc1ccccc1)Cc1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4/c1-25(2)12-13-26(15-17-6-4-3-5-7-17)16-19-14-23-24-21(19)18-8-10-20(22)11-9-18/h3-11,14H,12-13,15-16H2,1-2H3,(H,23,24)
InChIKeyPBAULOAXXJHGSJ-UHFFFAOYSA-N
MW368.91 g/mol
LogP4.29
Rot. Bonds8

About N'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine

N'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine (PubChem CID 1096827) has the molecular formula C21H25ClN4 and a molecular weight of 368.91 g/mol. Its IUPAC name is N'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine
PubChem CID1096827
Molecular FormulaC21H25ClN4
Molecular Weight368.91 g/mol
Exact Mass368.18
IUPAC NameN'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine
SMILESCN(C)CCN(Cc1ccccc1)Cc1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4/c1-25(2)12-13-26(15-17-6-4-3-5-7-17)16-19-14-23-24-21(19)18-8-10-20(22)11-9-18/h3-11,14H,12-13,15-16H2,1-2H3,(H,23,24)
InChIKeyPBAULOAXXJHGSJ-UHFFFAOYSA-N
XLogP4.29
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine?
The IUPAC name of N'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine (CID 1096827) is N'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine is CN(C)CCN(Cc1ccccc1)Cc1cn[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of N'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine?
The InChIKey is PBAULOAXXJHGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4/c1-25(2)12-13-26(15-17-6-4-3-5-7-17)16-19-14-23-24-21(19)18-8-10-20(22)11-9-18/h3-11,14H,12-13,15-16H2,1-2H3,(H,23,24).
What are the key properties of N'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine?
N'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine has a molecular weight of 368.91 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 1096827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).