N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine

C16H17Cl2N3 — CID 4693870

IUPACN-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)Cc1cn[nH]c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2N3/c1-3-7-21(8-4-2)11-12-10-19-20-16(12)14-6-5-13(17)9-15(14)18/h3-6,9-10H,1-2,7-8,11H2,(H,19,20)
InChIKeyQBSKLCLIOFNYJM-UHFFFAOYSA-N
MW322.24 g/mol
LogP4.56
Rot. Bonds7

About N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine

N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine (PubChem CID 4693870) has the molecular formula C16H17Cl2N3 and a molecular weight of 322.24 g/mol. Its IUPAC name is N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine
PubChem CID4693870
Molecular FormulaC16H17Cl2N3
Molecular Weight322.24 g/mol
Exact Mass321.08
IUPAC NameN-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)Cc1cn[nH]c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2N3/c1-3-7-21(8-4-2)11-12-10-19-20-16(12)14-6-5-13(17)9-15(14)18/h3-6,9-10H,1-2,7-8,11H2,(H,19,20)
InChIKeyQBSKLCLIOFNYJM-UHFFFAOYSA-N
XLogP4.56
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303534
[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methanamine
CID 79487686
N-[(2,4-dichlorophenyl)methyl]-N-prop-2-enylprop-2-en-1-amine
CID 3936376
N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine
CID 3160550
N-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]formamide
CID 123784450
2-[(2,5-dichlorophenyl)methyl-prop-2-enylamino]ethanol
CID 115647773
5-(2,4-dichlorophenyl)-1H-pyrazole-4-sulfonamide
CID 61395320
N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 162290999
1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium
CID 7317326
N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484685
4-(2,4-dichlorophenyl)-1H-pyridazine-6-thione
CID 106517997
[2-[bis(prop-2-enyl)amino]-4-chlorophenyl]methanol
CID 114845097

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine (CID 4693870) is N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine is C=CCN(CC=C)Cc1cn[nH]c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine?
The InChIKey is QBSKLCLIOFNYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3/c1-3-7-21(8-4-2)11-12-10-19-20-16(12)14-6-5-13(17)9-15(14)18/h3-6,9-10H,1-2,7-8,11H2,(H,19,20).
What are the key properties of N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine?
N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine has a molecular weight of 322.24 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 4693870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).