N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine

C18H17Cl2N3 — CID 3160550

IUPACN-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine
SMILESCC(NCc1cn[nH]c1-c1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C18H17Cl2N3/c1-12(13-5-3-2-4-6-13)21-10-14-11-22-23-18(14)16-8-7-15(19)9-17(16)20/h2-9,11-12,21H,10H2,1H3,(H,22,23)
InChIKeyHDBGZQOXYWWDJX-UHFFFAOYSA-N
MW346.26 g/mol
LogP5.23
Rot. Bonds5

About N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine

N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine (PubChem CID 3160550) has the molecular formula C18H17Cl2N3 and a molecular weight of 346.26 g/mol. Its IUPAC name is N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine
PubChem CID3160550
Molecular FormulaC18H17Cl2N3
Molecular Weight346.26 g/mol
Exact Mass345.08
IUPAC NameN-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine
SMILESCC(NCc1cn[nH]c1-c1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C18H17Cl2N3/c1-12(13-5-3-2-4-6-13)21-10-14-11-22-23-18(14)16-8-7-15(19)9-17(16)20/h2-9,11-12,21H,10H2,1H3,(H,22,23)
InChIKeyHDBGZQOXYWWDJX-UHFFFAOYSA-N
XLogP5.23
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.26
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395317
1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43663590
[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methanamine
CID 79487686
N-[(2-chlorophenyl)methyl]-1-phenylethanamine
CID 2757411
N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484685
N'-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303534
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 4715547
(1S)-N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 40761543
(1R)-1-pyridin-3-yl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81392078
1-pyridin-4-yl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43766878
1-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 43178091
N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103855026

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine?
The IUPAC name of N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine (CID 3160550) is N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine.
What is the SMILES notation for N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine?
The canonical SMILES for N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine is CC(NCc1cn[nH]c1-c1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine?
The InChIKey is HDBGZQOXYWWDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3/c1-12(13-5-3-2-4-6-13)21-10-14-11-22-23-18(14)16-8-7-15(19)9-17(16)20/h2-9,11-12,21H,10H2,1H3,(H,22,23).
What are the key properties of N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine?
N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine has a molecular weight of 346.26 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 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]-1-phenylethanamine is sourced from PubChem (CID 3160550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).